(3S)-2-[3-(3-methylbutan-2-yloxy)benzoyl]-N-(4-pentylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C33H40N2O3 — CID 11226032

About (3S)-2-[3-(3-methylbutan-2-yloxy)benzoyl]-N-(4-pentylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-[3-(3-methylbutan-2-yloxy)benzoyl]-N-(4-pentylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 11226032) has the molecular formula C33H40N2O3 and a molecular weight of 512.69 g/mol. Its IUPAC name is (3S)-2-[3-(3-methylbutan-2-yloxy)benzoyl]-N-(4-pentylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-2-[3-(3-methylbutan-2-yloxy)benzoyl]-N-(4-pentylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 11226032
• Molecular Formula: C33H40N2O3
• Molecular Weight: 512.69 g/mol
• Exact Mass: 512.30
• IUPAC Name: (3S)-2-[3-(3-methylbutan-2-yloxy)benzoyl]-N-(4-pentylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: CCCCCc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2cccc(OC(C)C(C)C)c2)cc1
• InChI: InChI=1S/C33H40N2O3/c1-5-6-7-11-25-16-18-29(19-17-25)34-32(36)31-21-26-12-8-9-13-28(26)22-35(31)33(37)27-14-10-15-30(20-27)38-24(4)23(2)3/h8-10,12-20,23-24,31H,5-7,11,21-22H2,1-4H3,(H,34,36)/t24?,31-/m0/s1
• InChIKey: CLMMFJDTBKXGED-KEASEGHRSA-N
• XLogP: 7.05
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.69
LogP ≤ 5	7.05
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 (3S)-2-[3-(3-methylbutan-2-yloxy)benzoyl]-N-(4-pentylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (3S)-2-[3-(3-methylbutan-2-yloxy)benzoyl]-N-(4-pentylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 11226032) is (3S)-2-[3-(3-methylbutan-2-yloxy)benzoyl]-N-(4-pentylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (3S)-2-[3-(3-methylbutan-2-yloxy)benzoyl]-N-(4-pentylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (3S)-2-[3-(3-methylbutan-2-yloxy)benzoyl]-N-(4-pentylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is CCCCCc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2cccc(OC(C)C(C)C)c2)cc1.

What is the InChIKey of (3S)-2-[3-(3-methylbutan-2-yloxy)benzoyl]-N-(4-pentylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is CLMMFJDTBKXGED-KEASEGHRSA-N. The full InChI is InChI=1S/C33H40N2O3/c1-5-6-7-11-25-16-18-29(19-17-25)34-32(36)31-21-26-12-8-9-13-28(26)22-35(31)33(37)27-14-10-15-30(20-27)38-24(4)23(2)3/h8-10,12-20,23-24,31H,5-7,11,21-22H2,1-4H3,(H,34,36)/t24?,31-/m0/s1.

What are the key properties of (3S)-2-[3-(3-methylbutan-2-yloxy)benzoyl]-N-(4-pentylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

(3S)-2-[3-(3-methylbutan-2-yloxy)benzoyl]-N-(4-pentylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 512.69 g/mol, XLogP of 7.05, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-[3-(3-methylbutan-2-yloxy)benzoyl]-N-(4-pentylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 11226032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).