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

C36H52N2O3 — CID 70338300

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

N-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-(2-methylpropyl)-6-phenylhexanamide (PubChem CID 70338300) has the molecular formula C36H52N2O3 and a molecular weight of 560.82 g/mol. Its IUPAC name is N-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-(2-methylpropyl)-6-phenylhexanamide.

Molecular Properties

• Compound Name: N-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-(2-methylpropyl)-6-phenylhexanamide
• PubChem CID: 70338300
• Molecular Formula: C36H52N2O3
• Molecular Weight: 560.82 g/mol
• Exact Mass: 560.40
• IUPAC Name: N-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-(2-methylpropyl)-6-phenylhexanamide
• SMILES: CO[C@]12CC[C@@H](N(CC(C)C)C(=O)CCCCCc3ccccc3)C[C@]1(c1cccc(O)c1)CCN(CC1CC1)C2
• InChI: InChI=1S/C36H52N2O3/c1-28(2)25-38(34(40)16-9-5-8-13-29-11-6-4-7-12-29)32-19-20-36(41-3)27-37(26-30-17-18-30)22-21-35(36,24-32)31-14-10-15-33(39)23-31/h4,6-7,10-12,14-15,23,28,30,32,39H,5,8-9,13,16-22,24-27H2,1-3H3/t32-,35+,36+/m1/s1
• InChIKey: ITTSYVJMDFVCFJ-GRGGVALCSA-N
• XLogP: 6.97
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.82
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
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)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-(2-methylpropyl)-6-phenylhexanamide?

The IUPAC name of N-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-(2-methylpropyl)-6-phenylhexanamide (CID 70338300) is N-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-(2-methylpropyl)-6-phenylhexanamide.

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

The canonical SMILES for N-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-(2-methylpropyl)-6-phenylhexanamide is CO[C@]12CC[C@@H](N(CC(C)C)C(=O)CCCCCc3ccccc3)C[C@]1(c1cccc(O)c1)CCN(CC1CC1)C2.

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

The InChIKey is ITTSYVJMDFVCFJ-GRGGVALCSA-N. The full InChI is InChI=1S/C36H52N2O3/c1-28(2)25-38(34(40)16-9-5-8-13-29-11-6-4-7-12-29)32-19-20-36(41-3)27-37(26-30-17-18-30)22-21-35(36,24-32)31-14-10-15-33(39)23-31/h4,6-7,10-12,14-15,23,28,30,32,39H,5,8-9,13,16-22,24-27H2,1-3H3/t32-,35+,36+/m1/s1.

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

N-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-(2-methylpropyl)-6-phenylhexanamide has a molecular weight of 560.82 g/mol, XLogP of 6.97, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-(2-methylpropyl)-6-phenylhexanamide is sourced from PubChem (CID 70338300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).