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)piperazine-1-carboxamide

C32H30ClN7O — CID 10231439

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)piperazine-1-carboxamide
SMILESCc1nccn1CCC1=Cc2cccnc2C(N2CCN(C(=O)Nc3ccc(C#N)cc3)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C32H30ClN7O/c1-22-35-12-14-38(22)13-10-24-19-25-3-2-11-36-30(25)31(28-9-6-26(33)20-29(24)28)39-15-17-40(18-16-39)32(41)37-27-7-4-23(21-34)5-8-27/h2-9,11-12,14,19-20,31H,10,13,15-18H2,1H3,(H,37,41)
InChIKeyYKKRAAUJKUKSST-UHFFFAOYSA-N
MW564.09 g/mol
LogP5.99
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)piperazine-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)piperazine-1-carboxamide (PubChem CID 10231439) has the molecular formula C32H30ClN7O and a molecular weight of 564.09 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)piperazine-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)piperazine-1-carboxamide
PubChem CID10231439
Molecular FormulaC32H30ClN7O
Molecular Weight564.09 g/mol
Exact Mass563.22
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)piperazine-1-carboxamide
SMILESCc1nccn1CCC1=Cc2cccnc2C(N2CCN(C(=O)Nc3ccc(C#N)cc3)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C32H30ClN7O/c1-22-35-12-14-38(22)13-10-24-19-25-3-2-11-36-30(25)31(28-9-6-26(33)20-29(24)28)39-15-17-40(18-16-39)32(41)37-27-7-4-23(21-34)5-8-27/h2-9,11-12,14,19-20,31H,10,13,15-18H2,1H3,(H,37,41)
InChIKeyYKKRAAUJKUKSST-UHFFFAOYSA-N
XLogP5.99
TPSA90.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.09
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)piperazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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)piperazine-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)piperazine-1-carboxamide (CID 10231439) 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)piperazine-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)piperazine-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)piperazine-1-carboxamide is Cc1nccn1CCC1=Cc2cccnc2C(N2CCN(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)piperazine-1-carboxamide?
The InChIKey is YKKRAAUJKUKSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClN7O/c1-22-35-12-14-38(22)13-10-24-19-25-3-2-11-36-30(25)31(28-9-6-26(33)20-29(24)28)39-15-17-40(18-16-39)32(41)37-27-7-4-23(21-34)5-8-27/h2-9,11-12,14,19-20,31H,10,13,15-18H2,1H3,(H,37,41).
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)piperazine-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)piperazine-1-carboxamide has a molecular weight of 564.09 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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)piperazine-1-carboxamide is sourced from PubChem (CID 10231439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).