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

C32H29ClN6O — CID 10187481

IUPAC4-[13-chloro-10-[(2-methylimidazol-1-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)piperidine-1-carboxamide
SMILESCc1nccn1CC1=Cc2cccnc2C(C2CCN(C(=O)Nc3ccc(C#N)cc3)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C32H29ClN6O/c1-21-35-13-16-39(21)20-25-17-24-3-2-12-36-31(24)30(28-9-6-26(33)18-29(25)28)23-10-14-38(15-11-23)32(40)37-27-7-4-22(19-34)5-8-27/h2-9,12-13,16-18,23,30H,10-11,14-15,20H2,1H3,(H,37,40)
InChIKeyUNBMTZOFXRHLFD-UHFFFAOYSA-N
MW549.08 g/mol
LogP6.74
Rot. Bonds4

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

4-[13-chloro-10-[(2-methylimidazol-1-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)piperidine-1-carboxamide (PubChem CID 10187481) has the molecular formula C32H29ClN6O and a molecular weight of 549.08 g/mol. Its IUPAC name is 4-[13-chloro-10-[(2-methylimidazol-1-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)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[13-chloro-10-[(2-methylimidazol-1-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)piperidine-1-carboxamide
PubChem CID10187481
Molecular FormulaC32H29ClN6O
Molecular Weight549.08 g/mol
Exact Mass548.21
IUPAC Name4-[13-chloro-10-[(2-methylimidazol-1-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)piperidine-1-carboxamide
SMILESCc1nccn1CC1=Cc2cccnc2C(C2CCN(C(=O)Nc3ccc(C#N)cc3)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C32H29ClN6O/c1-21-35-13-16-39(21)20-25-17-24-3-2-12-36-31(24)30(28-9-6-26(33)18-29(25)28)23-10-14-38(15-11-23)32(40)37-27-7-4-22(19-34)5-8-27/h2-9,12-13,16-18,23,30H,10-11,14-15,20H2,1H3,(H,37,40)
InChIKeyUNBMTZOFXRHLFD-UHFFFAOYSA-N
XLogP6.74
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.08
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[13-chloro-10-[(2-methylimidazol-1-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)piperidine-1-carboxamide?
The IUPAC name of 4-[13-chloro-10-[(2-methylimidazol-1-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)piperidine-1-carboxamide (CID 10187481) is 4-[13-chloro-10-[(2-methylimidazol-1-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)piperidine-1-carboxamide.
What is the SMILES notation for 4-[13-chloro-10-[(2-methylimidazol-1-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)piperidine-1-carboxamide?
The canonical SMILES for 4-[13-chloro-10-[(2-methylimidazol-1-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)piperidine-1-carboxamide is Cc1nccn1CC1=Cc2cccnc2C(C2CCN(C(=O)Nc3ccc(C#N)cc3)CC2)c2ccc(Cl)cc21.
What is the InChIKey of 4-[13-chloro-10-[(2-methylimidazol-1-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)piperidine-1-carboxamide?
The InChIKey is UNBMTZOFXRHLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClN6O/c1-21-35-13-16-39(21)20-25-17-24-3-2-12-36-31(24)30(28-9-6-26(33)18-29(25)28)23-10-14-38(15-11-23)32(40)37-27-7-4-22(19-34)5-8-27/h2-9,12-13,16-18,23,30H,10-11,14-15,20H2,1H3,(H,37,40).
What are the key properties of 4-[13-chloro-10-[(2-methylimidazol-1-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)piperidine-1-carboxamide?
4-[13-chloro-10-[(2-methylimidazol-1-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)piperidine-1-carboxamide has a molecular weight of 549.08 g/mol, XLogP of 6.74, 4 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-methylimidazol-1-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)piperidine-1-carboxamide is sourced from PubChem (CID 10187481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).