[3-[(4aR,6R,8aS)-6-[methyl(phenylmethoxycarbonyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate

C29H36N2O4 — CID 70340463

About [3-[(4aR,6R,8aS)-6-[methyl(phenylmethoxycarbonyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate

[3-[(4aR,6R,8aS)-6-[methyl(phenylmethoxycarbonyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate (PubChem CID 70340463) has the molecular formula C29H36N2O4 and a molecular weight of 476.62 g/mol. Its IUPAC name is [3-[(4aR,6R,8aS)-6-[methyl(phenylmethoxycarbonyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate.

Molecular Properties

• Compound Name: [3-[(4aR,6R,8aS)-6-[methyl(phenylmethoxycarbonyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
• PubChem CID: 70340463
• Molecular Formula: C29H36N2O4
• Molecular Weight: 476.62 g/mol
• Exact Mass: 476.27
• IUPAC Name: [3-[(4aR,6R,8aS)-6-[methyl(phenylmethoxycarbonyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
• SMILES: C=CCN1CC[C@@]2(c3cccc(OC(C)=O)c3)C[C@H](N(C)C(=O)OCc3ccccc3)CC[C@@H]2C1
• InChI: InChI=1S/C29H36N2O4/c1-4-16-31-17-15-29(24-11-8-12-27(18-24)35-22(2)32)19-26(14-13-25(29)20-31)30(3)28(33)34-21-23-9-6-5-7-10-23/h4-12,18,25-26H,1,13-17,19-21H2,2-3H3/t25-,26-,29+/m1/s1
• InChIKey: AHXKNVMOOZTZAO-GEBXHLAXSA-N
• XLogP: 5.18
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.62
LogP ≤ 5	5.18
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-[(4aR,6R,8aS)-6-[methyl(phenylmethoxycarbonyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?

The IUPAC name of [3-[(4aR,6R,8aS)-6-[methyl(phenylmethoxycarbonyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate (CID 70340463) is [3-[(4aR,6R,8aS)-6-[methyl(phenylmethoxycarbonyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate.

What is the SMILES notation for [3-[(4aR,6R,8aS)-6-[methyl(phenylmethoxycarbonyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?

The canonical SMILES for [3-[(4aR,6R,8aS)-6-[methyl(phenylmethoxycarbonyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate is C=CCN1CC[C@@]2(c3cccc(OC(C)=O)c3)C[C@H](N(C)C(=O)OCc3ccccc3)CC[C@@H]2C1.

What is the InChIKey of [3-[(4aR,6R,8aS)-6-[methyl(phenylmethoxycarbonyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?

The InChIKey is AHXKNVMOOZTZAO-GEBXHLAXSA-N. The full InChI is InChI=1S/C29H36N2O4/c1-4-16-31-17-15-29(24-11-8-12-27(18-24)35-22(2)32)19-26(14-13-25(29)20-31)30(3)28(33)34-21-23-9-6-5-7-10-23/h4-12,18,25-26H,1,13-17,19-21H2,2-3H3/t25-,26-,29+/m1/s1.

What are the key properties of [3-[(4aR,6R,8aS)-6-[methyl(phenylmethoxycarbonyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?

[3-[(4aR,6R,8aS)-6-[methyl(phenylmethoxycarbonyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate has a molecular weight of 476.62 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(4aR,6R,8aS)-6-[methyl(phenylmethoxycarbonyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate is sourced from PubChem (CID 70340463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).