N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-6-[2-(cyclohexylamino)-2-oxoethyl]-1-(2-cyclohexylethyl)-3,4,7,8-tetrahydro-2H-azocine-3-carboxamide

C37H52N6O2 — CID 142005050

About N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-6-[2-(cyclohexylamino)-2-oxoethyl]-1-(2-cyclohexylethyl)-3,4,7,8-tetrahydro-2H-azocine-3-carboxamide

N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-6-[2-(cyclohexylamino)-2-oxoethyl]-1-(2-cyclohexylethyl)-3,4,7,8-tetrahydro-2H-azocine-3-carboxamide (PubChem CID 142005050) has the molecular formula C37H52N6O2 and a molecular weight of 612.86 g/mol. Its IUPAC name is N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-6-[2-(cyclohexylamino)-2-oxoethyl]-1-(2-cyclohexylethyl)-3,4,7,8-tetrahydro-2H-azocine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-6-[2-(cyclohexylamino)-2-oxoethyl]-1-(2-cyclohexylethyl)-3,4,7,8-tetrahydro-2H-azocine-3-carboxamide
• PubChem CID: 142005050
• Molecular Formula: C37H52N6O2
• Molecular Weight: 612.86 g/mol
• Exact Mass: 612.42
• IUPAC Name: N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-6-[2-(cyclohexylamino)-2-oxoethyl]-1-(2-cyclohexylethyl)-3,4,7,8-tetrahydro-2H-azocine-3-carboxamide
• SMILES: N#Cc1ccc(Cn2cncc2CCNC(=O)C2CC=C(CC(=O)NC3CCCCC3)CCN(CCC3CCCCC3)C2)cc1
• InChI: InChI=1S/C37H52N6O2/c38-24-31-11-13-32(14-12-31)26-43-28-39-25-35(43)17-20-40-37(45)33-16-15-30(23-36(44)41-34-9-5-2-6-10-34)19-22-42(27-33)21-18-29-7-3-1-4-8-29/h11-15,25,28-29,33-34H,1-10,16-23,26-27H2,(H,40,45)(H,41,44)
• InChIKey: NUMWJBBGOWESLA-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 103.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.86
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-6-[2-(cyclohexylamino)-2-oxoethyl]-1-(2-cyclohexylethyl)-3,4,7,8-tetrahydro-2H-azocine-3-carboxamide?

The IUPAC name of N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-6-[2-(cyclohexylamino)-2-oxoethyl]-1-(2-cyclohexylethyl)-3,4,7,8-tetrahydro-2H-azocine-3-carboxamide (CID 142005050) is N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-6-[2-(cyclohexylamino)-2-oxoethyl]-1-(2-cyclohexylethyl)-3,4,7,8-tetrahydro-2H-azocine-3-carboxamide.

What is the SMILES notation for N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-6-[2-(cyclohexylamino)-2-oxoethyl]-1-(2-cyclohexylethyl)-3,4,7,8-tetrahydro-2H-azocine-3-carboxamide?

The canonical SMILES for N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-6-[2-(cyclohexylamino)-2-oxoethyl]-1-(2-cyclohexylethyl)-3,4,7,8-tetrahydro-2H-azocine-3-carboxamide is N#Cc1ccc(Cn2cncc2CCNC(=O)C2CC=C(CC(=O)NC3CCCCC3)CCN(CCC3CCCCC3)C2)cc1.

What is the InChIKey of N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-6-[2-(cyclohexylamino)-2-oxoethyl]-1-(2-cyclohexylethyl)-3,4,7,8-tetrahydro-2H-azocine-3-carboxamide?

The InChIKey is NUMWJBBGOWESLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52N6O2/c38-24-31-11-13-32(14-12-31)26-43-28-39-25-35(43)17-20-40-37(45)33-16-15-30(23-36(44)41-34-9-5-2-6-10-34)19-22-42(27-33)21-18-29-7-3-1-4-8-29/h11-15,25,28-29,33-34H,1-10,16-23,26-27H2,(H,40,45)(H,41,44).

What are the key properties of N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-6-[2-(cyclohexylamino)-2-oxoethyl]-1-(2-cyclohexylethyl)-3,4,7,8-tetrahydro-2H-azocine-3-carboxamide?

N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-6-[2-(cyclohexylamino)-2-oxoethyl]-1-(2-cyclohexylethyl)-3,4,7,8-tetrahydro-2H-azocine-3-carboxamide has a molecular weight of 612.86 g/mol, XLogP of 5.91, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-6-[2-(cyclohexylamino)-2-oxoethyl]-1-(2-cyclohexylethyl)-3,4,7,8-tetrahydro-2H-azocine-3-carboxamide is sourced from PubChem (CID 142005050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).