N-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-8a-methoxy-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methyl-6-phenylhexanamide

C34H48N2O3 — CID 70340329

About N-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-8a-methoxy-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methyl-6-phenylhexanamide

N-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-8a-methoxy-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methyl-6-phenylhexanamide (PubChem CID 70340329) has the molecular formula C34H48N2O3 and a molecular weight of 532.77 g/mol. Its IUPAC name is N-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-8a-methoxy-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methyl-6-phenylhexanamide.

Molecular Properties

• Compound Name: N-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-8a-methoxy-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methyl-6-phenylhexanamide
• PubChem CID: 70340329
• Molecular Formula: C34H48N2O3
• Molecular Weight: 532.77 g/mol
• Exact Mass: 532.37
• IUPAC Name: N-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-8a-methoxy-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methyl-6-phenylhexanamide
• SMILES: COc1cccc([C@@]23CCN(CC4CC4)C[C@@]2(OC)CC[C@@H](N(C)C(=O)CCCCCc2ccccc2)C3)c1
• InChI: InChI=1S/C34H48N2O3/c1-35(32(37)16-9-5-8-13-27-11-6-4-7-12-27)30-19-20-34(39-3)26-36(25-28-17-18-28)22-21-33(34,24-30)29-14-10-15-31(23-29)38-2/h4,6-7,10-12,14-15,23,28,30H,5,8-9,13,16-22,24-26H2,1-3H3/t30-,33+,34+/m1/s1
• InChIKey: CITWTADMBICERF-RDKKHIPBSA-N
• XLogP: 6.25
• TPSA: 42.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.77
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-8a-methoxy-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methyl-6-phenylhexanamide?

The IUPAC name of N-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-8a-methoxy-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methyl-6-phenylhexanamide (CID 70340329) is N-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-8a-methoxy-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methyl-6-phenylhexanamide.

What is the SMILES notation for N-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-8a-methoxy-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methyl-6-phenylhexanamide?

The canonical SMILES for N-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-8a-methoxy-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methyl-6-phenylhexanamide is COc1cccc([C@@]23CCN(CC4CC4)C[C@@]2(OC)CC[C@@H](N(C)C(=O)CCCCCc2ccccc2)C3)c1.

What is the InChIKey of N-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-8a-methoxy-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methyl-6-phenylhexanamide?

The InChIKey is CITWTADMBICERF-RDKKHIPBSA-N. The full InChI is InChI=1S/C34H48N2O3/c1-35(32(37)16-9-5-8-13-27-11-6-4-7-12-27)30-19-20-34(39-3)26-36(25-28-17-18-28)22-21-33(34,24-30)29-14-10-15-31(23-29)38-2/h4,6-7,10-12,14-15,23,28,30H,5,8-9,13,16-22,24-26H2,1-3H3/t30-,33+,34+/m1/s1.

What are the key properties of N-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-8a-methoxy-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methyl-6-phenylhexanamide?

N-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-8a-methoxy-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methyl-6-phenylhexanamide has a molecular weight of 532.77 g/mol, XLogP of 6.25, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-8a-methoxy-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methyl-6-phenylhexanamide is sourced from PubChem (CID 70340329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).