N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-chlorophenyl]-4-hexylbenzamide

C29H37ClN2O2 — CID 58708035

About N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-chlorophenyl]-4-hexylbenzamide

N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-chlorophenyl]-4-hexylbenzamide (PubChem CID 58708035) has the molecular formula C29H37ClN2O2 and a molecular weight of 481.08 g/mol. Its IUPAC name is N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-chlorophenyl]-4-hexylbenzamide.

Molecular Properties

• Compound Name: N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-chlorophenyl]-4-hexylbenzamide
• PubChem CID: 58708035
• Molecular Formula: C29H37ClN2O2
• Molecular Weight: 481.08 g/mol
• Exact Mass: 480.25
• IUPAC Name: N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-chlorophenyl]-4-hexylbenzamide
• SMILES: CCCCCCc1ccc(C(=O)Nc2ccc(C(=O)N3CC[C@H]4CCCC[C@H]4C3)c(Cl)c2)cc1
• InChI: InChI=1S/C29H37ClN2O2/c1-2-3-4-5-8-21-11-13-23(14-12-21)28(33)31-25-15-16-26(27(30)19-25)29(34)32-18-17-22-9-6-7-10-24(22)20-32/h11-16,19,22,24H,2-10,17-18,20H2,1H3,(H,31,33)/t22-,24+/m1/s1
• InChIKey: ASAPTKWBANBGAS-VWNXMTODSA-N
• XLogP: 7.37
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.08
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-chlorophenyl]-4-hexylbenzamide?

The IUPAC name of N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-chlorophenyl]-4-hexylbenzamide (CID 58708035) is N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-chlorophenyl]-4-hexylbenzamide.

What is the SMILES notation for N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-chlorophenyl]-4-hexylbenzamide?

The canonical SMILES for N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-chlorophenyl]-4-hexylbenzamide is CCCCCCc1ccc(C(=O)Nc2ccc(C(=O)N3CC[C@H]4CCCC[C@H]4C3)c(Cl)c2)cc1.

What is the InChIKey of N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-chlorophenyl]-4-hexylbenzamide?

The InChIKey is ASAPTKWBANBGAS-VWNXMTODSA-N. The full InChI is InChI=1S/C29H37ClN2O2/c1-2-3-4-5-8-21-11-13-23(14-12-21)28(33)31-25-15-16-26(27(30)19-25)29(34)32-18-17-22-9-6-7-10-24(22)20-32/h11-16,19,22,24H,2-10,17-18,20H2,1H3,(H,31,33)/t22-,24+/m1/s1.

What are the key properties of N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-chlorophenyl]-4-hexylbenzamide?

N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-chlorophenyl]-4-hexylbenzamide has a molecular weight of 481.08 g/mol, XLogP of 7.37, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-chlorophenyl]-4-hexylbenzamide is sourced from PubChem (CID 58708035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).