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

C30H40N2O3 — CID 18662180

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

N-[(4aS,6R,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-(2-methylpropyl)benzamide (PubChem CID 18662180) has the molecular formula C30H40N2O3 and a molecular weight of 476.66 g/mol. Its IUPAC name is N-[(4aS,6R,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-(2-methylpropyl)benzamide.

Molecular Properties

• Compound Name: N-[(4aS,6R,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-(2-methylpropyl)benzamide
• PubChem CID: 18662180
• Molecular Formula: C30H40N2O3
• Molecular Weight: 476.66 g/mol
• Exact Mass: 476.30
• IUPAC Name: N-[(4aS,6R,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-(2-methylpropyl)benzamide
• SMILES: C=CCN1CC[C@@]2(c3cccc(O)c3)C[C@H](N(CC(C)C)C(=O)c3ccccc3)CC[C@]2(OC)C1
• InChI: InChI=1S/C30H40N2O3/c1-5-17-31-18-16-29(25-12-9-13-27(33)19-25)20-26(14-15-30(29,22-31)35-4)32(21-23(2)3)28(34)24-10-7-6-8-11-24/h5-13,19,23,26,33H,1,14-18,20-22H2,2-4H3/t26-,29+,30+/m1/s1
• InChIKey: AVZZVJOMEXRESQ-POLDFPFKSA-N
• XLogP: 5.26
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.66
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4aS,6R,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-(2-methylpropyl)benzamide?

The IUPAC name of N-[(4aS,6R,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-(2-methylpropyl)benzamide (CID 18662180) is N-[(4aS,6R,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-(2-methylpropyl)benzamide.

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

The canonical SMILES for N-[(4aS,6R,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-(2-methylpropyl)benzamide is C=CCN1CC[C@@]2(c3cccc(O)c3)C[C@H](N(CC(C)C)C(=O)c3ccccc3)CC[C@]2(OC)C1.

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

The InChIKey is AVZZVJOMEXRESQ-POLDFPFKSA-N. The full InChI is InChI=1S/C30H40N2O3/c1-5-17-31-18-16-29(25-12-9-13-27(33)19-25)20-26(14-15-30(29,22-31)35-4)32(21-23(2)3)28(34)24-10-7-6-8-11-24/h5-13,19,23,26,33H,1,14-18,20-22H2,2-4H3/t26-,29+,30+/m1/s1.

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

N-[(4aS,6R,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-(2-methylpropyl)benzamide has a molecular weight of 476.66 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4aS,6R,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 18662180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).