4-[13-chloro-9-[3-(2-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)piperidine-1-carboxamide

C34H33ClN6O — CID 10167003

IUPAC4-[13-chloro-9-[3-(2-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)piperidine-1-carboxamide
SMILESCc1nccn1CCCC1=Cc2cc(Cl)ccc2C(C2CCN(C(=O)Nc3ccc(C#N)cc3)CC2)c2ncccc21
InChIInChI=1S/C34H33ClN6O/c1-23-37-15-19-40(23)16-3-4-26-20-27-21-28(35)8-11-30(27)32(33-31(26)5-2-14-38-33)25-12-17-41(18-13-25)34(42)39-29-9-6-24(22-36)7-10-29/h2,5-11,14-15,19-21,25,32H,3-4,12-13,16-18H2,1H3,(H,39,42)
InChIKeyGPHVYFYRBYWGCH-UHFFFAOYSA-N
MW577.13 g/mol
LogP7.52
Rot. Bonds6

About 4-[13-chloro-9-[3-(2-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)piperidine-1-carboxamide

4-[13-chloro-9-[3-(2-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)piperidine-1-carboxamide (PubChem CID 10167003) has the molecular formula C34H33ClN6O and a molecular weight of 577.13 g/mol. Its IUPAC name is 4-[13-chloro-9-[3-(2-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[13-chloro-9-[3-(2-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)piperidine-1-carboxamide
PubChem CID10167003
Molecular FormulaC34H33ClN6O
Molecular Weight577.13 g/mol
Exact Mass576.24
IUPAC Name4-[13-chloro-9-[3-(2-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)piperidine-1-carboxamide
SMILESCc1nccn1CCCC1=Cc2cc(Cl)ccc2C(C2CCN(C(=O)Nc3ccc(C#N)cc3)CC2)c2ncccc21
InChIInChI=1S/C34H33ClN6O/c1-23-37-15-19-40(23)16-3-4-26-20-27-21-28(35)8-11-30(27)32(33-31(26)5-2-14-38-33)25-12-17-41(18-13-25)34(42)39-29-9-6-24(22-36)7-10-29/h2,5-11,14-15,19-21,25,32H,3-4,12-13,16-18H2,1H3,(H,39,42)
InChIKeyGPHVYFYRBYWGCH-UHFFFAOYSA-N
XLogP7.52
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.13
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[13-chloro-9-[3-(2-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)piperidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[13-chloro-9-[3-(2-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)piperidine-1-carboxamide?
The IUPAC name of 4-[13-chloro-9-[3-(2-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)piperidine-1-carboxamide (CID 10167003) is 4-[13-chloro-9-[3-(2-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[13-chloro-9-[3-(2-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[13-chloro-9-[3-(2-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)piperidine-1-carboxamide is Cc1nccn1CCCC1=Cc2cc(Cl)ccc2C(C2CCN(C(=O)Nc3ccc(C#N)cc3)CC2)c2ncccc21.
What is the InChIKey of 4-[13-chloro-9-[3-(2-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)piperidine-1-carboxamide?
The InChIKey is GPHVYFYRBYWGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClN6O/c1-23-37-15-19-40(23)16-3-4-26-20-27-21-28(35)8-11-30(27)32(33-31(26)5-2-14-38-33)25-12-17-41(18-13-25)34(42)39-29-9-6-24(22-36)7-10-29/h2,5-11,14-15,19-21,25,32H,3-4,12-13,16-18H2,1H3,(H,39,42).
What are the key properties of 4-[13-chloro-9-[3-(2-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)piperidine-1-carboxamide?
4-[13-chloro-9-[3-(2-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)piperidine-1-carboxamide has a molecular weight of 577.13 g/mol, XLogP of 7.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[13-chloro-9-[3-(2-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)piperidine-1-carboxamide is sourced from PubChem (CID 10167003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).