[3-[(4aS,6R,8aR)-8a-methoxy-6-[2-methylpropyl(naphthalene-2-carbonyl)amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate

C36H44N2O4 — CID 70340510

About [3-[(4aS,6R,8aR)-8a-methoxy-6-[2-methylpropyl(naphthalene-2-carbonyl)amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate

[3-[(4aS,6R,8aR)-8a-methoxy-6-[2-methylpropyl(naphthalene-2-carbonyl)amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate (PubChem CID 70340510) has the molecular formula C36H44N2O4 and a molecular weight of 568.76 g/mol. Its IUPAC name is [3-[(4aS,6R,8aR)-8a-methoxy-6-[2-methylpropyl(naphthalene-2-carbonyl)amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate.

Molecular Properties

• Compound Name: [3-[(4aS,6R,8aR)-8a-methoxy-6-[2-methylpropyl(naphthalene-2-carbonyl)amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
• PubChem CID: 70340510
• Molecular Formula: C36H44N2O4
• Molecular Weight: 568.76 g/mol
• Exact Mass: 568.33
• IUPAC Name: [3-[(4aS,6R,8aR)-8a-methoxy-6-[2-methylpropyl(naphthalene-2-carbonyl)amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
• SMILES: C=CCN1CC[C@@]2(c3cccc(OC(C)=O)c3)C[C@H](N(CC(C)C)C(=O)c3ccc4ccccc4c3)CC[C@]2(OC)C1
• InChI: InChI=1S/C36H44N2O4/c1-6-19-37-20-18-35(31-12-9-13-33(22-31)42-27(4)39)23-32(16-17-36(35,25-37)41-5)38(24-26(2)3)34(40)30-15-14-28-10-7-8-11-29(28)21-30/h6-15,21-22,26,32H,1,16-20,23-25H2,2-5H3/t32-,35+,36+/m1/s1
• InChIKey: ZHNDQCFTEJUQJQ-GRGGVALCSA-N
• XLogP: 6.63
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.76
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [3-[(4aS,6R,8aR)-8a-methoxy-6-[2-methylpropyl(naphthalene-2-carbonyl)amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate (CID 70340510) is [3-[(4aS,6R,8aR)-8a-methoxy-6-[2-methylpropyl(naphthalene-2-carbonyl)amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate.

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

The canonical SMILES for [3-[(4aS,6R,8aR)-8a-methoxy-6-[2-methylpropyl(naphthalene-2-carbonyl)amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate is C=CCN1CC[C@@]2(c3cccc(OC(C)=O)c3)C[C@H](N(CC(C)C)C(=O)c3ccc4ccccc4c3)CC[C@]2(OC)C1.

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

The InChIKey is ZHNDQCFTEJUQJQ-GRGGVALCSA-N. The full InChI is InChI=1S/C36H44N2O4/c1-6-19-37-20-18-35(31-12-9-13-33(22-31)42-27(4)39)23-32(16-17-36(35,25-37)41-5)38(24-26(2)3)34(40)30-15-14-28-10-7-8-11-29(28)21-30/h6-15,21-22,26,32H,1,16-20,23-25H2,2-5H3/t32-,35+,36+/m1/s1.

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

[3-[(4aS,6R,8aR)-8a-methoxy-6-[2-methylpropyl(naphthalene-2-carbonyl)amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate has a molecular weight of 568.76 g/mol, XLogP of 6.63, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(4aS,6R,8aR)-8a-methoxy-6-[2-methylpropyl(naphthalene-2-carbonyl)amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate is sourced from PubChem (CID 70340510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).