Drug Name |
Aryl piperazine derivative 14
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Synonyms |
PMID30124346-Compound-31TABLE3 |
Drug Type |
Small molecular drug
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Structure |
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3D MOL
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2D MOL
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#Ro5 Violations (Lipinski): 2 |
Molecular Weight (mw) |
501.6 |
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Logarithm of the Partition Coefficient (xlogp) |
5.5 |
Rotatable Bond Count (rotbonds) |
7 |
Hydrogen Bond Donor Count (hbonddonor) |
1 |
Hydrogen Bond Acceptor Count (hbondacc) |
4 |
Chemical Identifiers |
- Formula
- C32H31N5O
- IUPAC Name
3-[4-[4-[4-(1-oxoisoquinolin-2-yl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
- Canonical SMILES
-
C1CN(CCN1CCCCC2=CNC3=C2C=C(C=C3)C#N)C4=CC=C(C=C4)N5C=CC6=CC=CC=C6C5=O
- InChI
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InChI=1S/C32H31N5O/c33-22-24-8-13-31-30(21-24)26(23-34-31)6-3-4-15-35-17-19-36(20-18-35)27-9-11-28(12-10-27)37-16-14-25-5-1-2-7-29(25)32(37)38/h1-2,5,7-14,16,21,23,34H,3-4,6,15,17-20H2
- InChIKey
-
AMDZNENPETWKSQ-UHFFFAOYSA-N
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Cross-matching ID |
- PubChem CID
- 118190937
- TTD ID
- D0M9LM
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