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

C28H35ClN2O3 — CID 58707689

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

N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-chlorophenyl]-4-pentoxybenzamide (PubChem CID 58707689) has the molecular formula C28H35ClN2O3 and a molecular weight of 483.05 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-pentoxybenzamide.

Molecular Properties

• Compound Name: N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-chlorophenyl]-4-pentoxybenzamide
• PubChem CID: 58707689
• Molecular Formula: C28H35ClN2O3
• Molecular Weight: 483.05 g/mol
• Exact Mass: 482.23
• IUPAC Name: N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-chlorophenyl]-4-pentoxybenzamide
• SMILES: CCCCCOc1ccc(C(=O)Nc2ccc(C(=O)N3CC[C@H]4CCCC[C@H]4C3)c(Cl)c2)cc1
• InChI: InChI=1S/C28H35ClN2O3/c1-2-3-6-17-34-24-12-9-21(10-13-24)27(32)30-23-11-14-25(26(29)18-23)28(33)31-16-15-20-7-4-5-8-22(20)19-31/h9-14,18,20,22H,2-8,15-17,19H2,1H3,(H,30,32)/t20-,22+/m1/s1
• InChIKey: BBDZCWHDBBUHOX-IRLDBZIGSA-N
• XLogP: 6.81
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.05
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-pentoxybenzamide?

The IUPAC name of N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-chlorophenyl]-4-pentoxybenzamide (CID 58707689) is N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-chlorophenyl]-4-pentoxybenzamide.

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-pentoxybenzamide?

The canonical SMILES for N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-chlorophenyl]-4-pentoxybenzamide is CCCCCOc1ccc(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-pentoxybenzamide?

The InChIKey is BBDZCWHDBBUHOX-IRLDBZIGSA-N. The full InChI is InChI=1S/C28H35ClN2O3/c1-2-3-6-17-34-24-12-9-21(10-13-24)27(32)30-23-11-14-25(26(29)18-23)28(33)31-16-15-20-7-4-5-8-22(20)19-31/h9-14,18,20,22H,2-8,15-17,19H2,1H3,(H,30,32)/t20-,22+/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-pentoxybenzamide?

N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-chlorophenyl]-4-pentoxybenzamide has a molecular weight of 483.05 g/mol, XLogP of 6.81, 8 rotatable bonds, 1 hydrogen bond donors, and 3 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-pentoxybenzamide is sourced from PubChem (CID 58707689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).