4-[13-chloro-10-[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 10167004

IUPAC4-[13-chloro-10-[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=Cc2cccnc2C(C2CCN(C(=O)Nc3ccc(C#N)cc3)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C34H33ClN6O/c1-23-37-15-19-40(23)16-3-5-26-20-27-4-2-14-38-33(27)32(30-11-8-28(35)21-31(26)30)25-12-17-41(18-13-25)34(42)39-29-9-6-24(22-36)7-10-29/h2,4,6-11,14-15,19-21,25,32H,3,5,12-13,16-18H2,1H3,(H,39,42)
InChIKeyHMLCFWYNZCVNTC-UHFFFAOYSA-N
MW577.13 g/mol
LogP7.52
Rot. Bonds6

About 4-[13-chloro-10-[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-10-[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 10167004) has the molecular formula C34H33ClN6O and a molecular weight of 577.13 g/mol. Its IUPAC name is 4-[13-chloro-10-[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-10-[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 CID10167004
Molecular FormulaC34H33ClN6O
Molecular Weight577.13 g/mol
Exact Mass576.24
IUPAC Name4-[13-chloro-10-[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=Cc2cccnc2C(C2CCN(C(=O)Nc3ccc(C#N)cc3)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C34H33ClN6O/c1-23-37-15-19-40(23)16-3-5-26-20-27-4-2-14-38-33(27)32(30-11-8-28(35)21-31(26)30)25-12-17-41(18-13-25)34(42)39-29-9-6-24(22-36)7-10-29/h2,4,6-11,14-15,19-21,25,32H,3,5,12-13,16-18H2,1H3,(H,39,42)
InChIKeyHMLCFWYNZCVNTC-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-10-[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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Related Compounds

4-[(11S)-8-Chloro-6-[(1-methyl-1H-imidazol-5-yl)methyl]-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl]-N-(4-cyanophenyl)-1-piperazinecarboxamide
CID 46231823
4-[(2S)-13-chloro-10-(1H-imidazol-5-ylmethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide
CID 46231897
4-[(1-{[5-(3-chlorophenyl)-8-methyl-7-oxo-7,8-dihydro-1,8-naphthyridin-3-yl]methyl}-1H-imidazol-5-yl)methyl]benzonitrile
CID 23646766
4-[(2S)-13-chloro-10-[(1S)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide
CID 76335995
4-[(2R)-13-chloro-10-[(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide
CID 46231896
4-[(2S)-13-chloro-10-[(1R)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide
CID 76328691
1-[(4-Chlorophenyl)methyl]-3-[2-ethyl-8-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]urea
CID 164621549
1-[(4-Chlorophenyl)methyl]-3-[2-ethyl-6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-8-methylimidazo[1,2-a]pyridin-3-yl]urea
CID 164623380
[4-(13-Chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-imidazol-1-ylmethanone
CID 10573470
N-(2-Chloro-4-methylphenyl)-4-{2-methyl-3H-imidazo[4,5-B]pyridin-3-YL}piperidine-1-carboxamide
CID 16027942
N-[3-(3-chloro-4-fluorophenyl)-6-[4-(dimethylamino)phenyl]imidazo[1,2-a]pyridin-8-yl]formamide
CID 49789186
N-[3-(3-chloro-4-fluorophenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]imidazo[1,2-a]pyridin-8-yl]formamide
CID 49789813

Frequently Asked Questions

What is the IUPAC name of 4-[13-chloro-10-[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-10-[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 10167004) is 4-[13-chloro-10-[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-10-[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-10-[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=Cc2cccnc2C(C2CCN(C(=O)Nc3ccc(C#N)cc3)CC2)c2ccc(Cl)cc21.
What is the InChIKey of 4-[13-chloro-10-[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 HMLCFWYNZCVNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClN6O/c1-23-37-15-19-40(23)16-3-5-26-20-27-4-2-14-38-33(27)32(30-11-8-28(35)21-31(26)30)25-12-17-41(18-13-25)34(42)39-29-9-6-24(22-36)7-10-29/h2,4,6-11,14-15,19-21,25,32H,3,5,12-13,16-18H2,1H3,(H,39,42).
What are the key properties of 4-[13-chloro-10-[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-10-[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-10-[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 10167004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).