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)piperazine-1-carboxamide

C33H32ClN7O — CID 10144808

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)piperazine-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)piperazine-1-carboxamide (PubChem CID 10144808) has the molecular formula C33H32ClN7O and a molecular weight of 578.12 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)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 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)piperazine-1-carboxamide
• PubChem CID: 10144808
• Molecular Formula: C33H32ClN7O
• Molecular Weight: 578.12 g/mol
• Exact Mass: 577.24
• IUPAC Name: 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)piperazine-1-carboxamide
• SMILES: Cc1nccn1CCCC1=Cc2cccnc2C(N2CCN(C(=O)Nc3ccc(C#N)cc3)CC2)c2ccc(Cl)cc21
• InChI: InChI=1S/C33H32ClN7O/c1-23-36-13-15-39(23)14-3-5-25-20-26-4-2-12-37-31(26)32(29-11-8-27(34)21-30(25)29)40-16-18-41(19-17-40)33(42)38-28-9-6-24(22-35)7-10-28/h2,4,6-13,15,20-21,32H,3,5,14,16-19H2,1H3,(H,38,42)
• InChIKey: DMISISBRSAALLE-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 90.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.12
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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)piperazine-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)piperazine-1-carboxamide (CID 10144808) 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)piperazine-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)piperazine-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)piperazine-1-carboxamide is Cc1nccn1CCCC1=Cc2cccnc2C(N2CCN(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)piperazine-1-carboxamide?

The InChIKey is DMISISBRSAALLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClN7O/c1-23-36-13-15-39(23)14-3-5-25-20-26-4-2-12-37-31(26)32(29-11-8-27(34)21-30(25)29)40-16-18-41(19-17-40)33(42)38-28-9-6-24(22-35)7-10-28/h2,4,6-13,15,20-21,32H,3,5,14,16-19H2,1H3,(H,38,42).

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)piperazine-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)piperazine-1-carboxamide has a molecular weight of 578.12 g/mol, XLogP of 6.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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)piperazine-1-carboxamide is sourced from PubChem (CID 10144808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).