N-[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]-4-benzylpiperazine-1-carboxamide

C30H40N4O — CID 11642107

About N-[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]-4-benzylpiperazine-1-carboxamide

N-[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]-4-benzylpiperazine-1-carboxamide (PubChem CID 11642107) has the molecular formula C30H40N4O and a molecular weight of 472.68 g/mol. Its IUPAC name is N-[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]-4-benzylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]-4-benzylpiperazine-1-carboxamide
• PubChem CID: 11642107
• Molecular Formula: C30H40N4O
• Molecular Weight: 472.68 g/mol
• Exact Mass: 472.32
• IUPAC Name: N-[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]-4-benzylpiperazine-1-carboxamide
• SMILES: O=C(NC1CCC(CCN2C3CCC2c2ccccc23)CC1)N1CCN(Cc2ccccc2)CC1
• InChI: InChI=1S/C30H40N4O/c35-30(33-20-18-32(19-21-33)22-24-6-2-1-3-7-24)31-25-12-10-23(11-13-25)16-17-34-28-14-15-29(34)27-9-5-4-8-26(27)28/h1-9,23,25,28-29H,10-22H2,(H,31,35)
• InChIKey: CBTQPTOSKINBIF-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 38.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.68
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]-4-benzylpiperazine-1-carboxamide?

The IUPAC name of N-[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]-4-benzylpiperazine-1-carboxamide (CID 11642107) is N-[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]-4-benzylpiperazine-1-carboxamide.

What is the SMILES notation for N-[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]-4-benzylpiperazine-1-carboxamide?

The canonical SMILES for N-[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]-4-benzylpiperazine-1-carboxamide is O=C(NC1CCC(CCN2C3CCC2c2ccccc23)CC1)N1CCN(Cc2ccccc2)CC1.

What is the InChIKey of N-[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]-4-benzylpiperazine-1-carboxamide?

The InChIKey is CBTQPTOSKINBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O/c35-30(33-20-18-32(19-21-33)22-24-6-2-1-3-7-24)31-25-12-10-23(11-13-25)16-17-34-28-14-15-29(34)27-9-5-4-8-26(27)28/h1-9,23,25,28-29H,10-22H2,(H,31,35).

What are the key properties of N-[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]-4-benzylpiperazine-1-carboxamide?

N-[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]-4-benzylpiperazine-1-carboxamide has a molecular weight of 472.68 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]-4-benzylpiperazine-1-carboxamide is sourced from PubChem (CID 11642107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).