4-[13-chloro-10-[2-(2-methylimidazol-1-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)piperidine-1-carboxamide

C33H31ClN6O — CID 10166568

IUPAC4-[13-chloro-10-[2-(2-methylimidazol-1-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)piperidine-1-carboxamide
SMILESCc1nccn1CCC1=Cc2cccnc2C(C2CCN(C(=O)Nc3ccc(C#N)cc3)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C33H31ClN6O/c1-22-36-14-18-39(22)15-12-25-19-26-3-2-13-37-32(26)31(29-9-6-27(34)20-30(25)29)24-10-16-40(17-11-24)33(41)38-28-7-4-23(21-35)5-8-28/h2-9,13-14,18-20,24,31H,10-12,15-17H2,1H3,(H,38,41)
InChIKeyLFLPAFULLGIBTD-UHFFFAOYSA-N
MW563.11 g/mol
LogP7.13
Rot. Bonds5

About 4-[13-chloro-10-[2-(2-methylimidazol-1-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)piperidine-1-carboxamide

4-[13-chloro-10-[2-(2-methylimidazol-1-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)piperidine-1-carboxamide (PubChem CID 10166568) has the molecular formula C33H31ClN6O and a molecular weight of 563.11 g/mol. Its IUPAC name is 4-[13-chloro-10-[2-(2-methylimidazol-1-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)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[13-chloro-10-[2-(2-methylimidazol-1-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)piperidine-1-carboxamide
PubChem CID10166568
Molecular FormulaC33H31ClN6O
Molecular Weight563.11 g/mol
Exact Mass562.22
IUPAC Name4-[13-chloro-10-[2-(2-methylimidazol-1-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)piperidine-1-carboxamide
SMILESCc1nccn1CCC1=Cc2cccnc2C(C2CCN(C(=O)Nc3ccc(C#N)cc3)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C33H31ClN6O/c1-22-36-14-18-39(22)15-12-25-19-26-3-2-13-37-32(26)31(29-9-6-27(34)20-30(25)29)24-10-16-40(17-11-24)33(41)38-28-7-4-23(21-35)5-8-28/h2-9,13-14,18-20,24,31H,10-12,15-17H2,1H3,(H,38,41)
InChIKeyLFLPAFULLGIBTD-UHFFFAOYSA-N
XLogP7.13
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.11
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[13-chloro-10-[2-(2-methylimidazol-1-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)piperidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[13-chloro-10-[2-(2-methylimidazol-1-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)piperidine-1-carboxamide?
The IUPAC name of 4-[13-chloro-10-[2-(2-methylimidazol-1-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)piperidine-1-carboxamide (CID 10166568) is 4-[13-chloro-10-[2-(2-methylimidazol-1-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)piperidine-1-carboxamide.
What is the SMILES notation for 4-[13-chloro-10-[2-(2-methylimidazol-1-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)piperidine-1-carboxamide?
The canonical SMILES for 4-[13-chloro-10-[2-(2-methylimidazol-1-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)piperidine-1-carboxamide is Cc1nccn1CCC1=Cc2cccnc2C(C2CCN(C(=O)Nc3ccc(C#N)cc3)CC2)c2ccc(Cl)cc21.
What is the InChIKey of 4-[13-chloro-10-[2-(2-methylimidazol-1-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)piperidine-1-carboxamide?
The InChIKey is LFLPAFULLGIBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClN6O/c1-22-36-14-18-39(22)15-12-25-19-26-3-2-13-37-32(26)31(29-9-6-27(34)20-30(25)29)24-10-16-40(17-11-24)33(41)38-28-7-4-23(21-35)5-8-28/h2-9,13-14,18-20,24,31H,10-12,15-17H2,1H3,(H,38,41).
What are the key properties of 4-[13-chloro-10-[2-(2-methylimidazol-1-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)piperidine-1-carboxamide?
4-[13-chloro-10-[2-(2-methylimidazol-1-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)piperidine-1-carboxamide has a molecular weight of 563.11 g/mol, XLogP of 7.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[13-chloro-10-[2-(2-methylimidazol-1-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)piperidine-1-carboxamide is sourced from PubChem (CID 10166568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).