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-cyclohexylpiperidine-1-carboxamide

C32H38ClN5O — CID 10280603

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-cyclohexylpiperidine-1-carboxamide
SMILESCc1nccn1CCC1=Cc2cccnc2C(C2CCN(C(=O)NC3CCCCC3)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C32H38ClN5O/c1-22-34-15-19-37(22)16-13-24-20-25-6-5-14-35-31(25)30(28-10-9-26(33)21-29(24)28)23-11-17-38(18-12-23)32(39)36-27-7-3-2-4-8-27/h5-6,9-10,14-15,19-21,23,27,30H,2-4,7-8,11-13,16-18H2,1H3,(H,36,39)
InChIKeyWTBWEOALRGKHGS-UHFFFAOYSA-N
MW544.14 g/mol
LogP7.07
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-cyclohexylpiperidine-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-cyclohexylpiperidine-1-carboxamide (PubChem CID 10280603) has the molecular formula C32H38ClN5O and a molecular weight of 544.14 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-cyclohexylpiperidine-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-cyclohexylpiperidine-1-carboxamide
PubChem CID10280603
Molecular FormulaC32H38ClN5O
Molecular Weight544.14 g/mol
Exact Mass543.28
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-cyclohexylpiperidine-1-carboxamide
SMILESCc1nccn1CCC1=Cc2cccnc2C(C2CCN(C(=O)NC3CCCCC3)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C32H38ClN5O/c1-22-34-15-19-37(22)16-13-24-20-25-6-5-14-35-31(25)30(28-10-9-26(33)21-29(24)28)23-11-17-38(18-12-23)32(39)36-27-7-3-2-4-8-27/h5-6,9-10,14-15,19-21,23,27,30H,2-4,7-8,11-13,16-18H2,1H3,(H,36,39)
InChIKeyWTBWEOALRGKHGS-UHFFFAOYSA-N
XLogP7.07
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.14
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-cyclohexylpiperidine-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-cyclohexylpiperidine-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-cyclohexylpiperidine-1-carboxamide (CID 10280603) 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-cyclohexylpiperidine-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-cyclohexylpiperidine-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-cyclohexylpiperidine-1-carboxamide is Cc1nccn1CCC1=Cc2cccnc2C(C2CCN(C(=O)NC3CCCCC3)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-cyclohexylpiperidine-1-carboxamide?
The InChIKey is WTBWEOALRGKHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClN5O/c1-22-34-15-19-37(22)16-13-24-20-25-6-5-14-35-31(25)30(28-10-9-26(33)21-29(24)28)23-11-17-38(18-12-23)32(39)36-27-7-3-2-4-8-27/h5-6,9-10,14-15,19-21,23,27,30H,2-4,7-8,11-13,16-18H2,1H3,(H,36,39).
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-cyclohexylpiperidine-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-cyclohexylpiperidine-1-carboxamide has a molecular weight of 544.14 g/mol, XLogP of 7.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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-cyclohexylpiperidine-1-carboxamide is sourced from PubChem (CID 10280603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).