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

C33H40N2O4 — CID 70339154

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

[3-[(4aS,6R,8aR)-8a-hydroxy-2-methyl-6-[2-methylpropyl(naphthalene-2-carbonyl)amino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate (PubChem CID 70339154) has the molecular formula C33H40N2O4 and a molecular weight of 528.69 g/mol. Its IUPAC name is [3-[(4aS,6R,8aR)-8a-hydroxy-2-methyl-6-[2-methylpropyl(naphthalene-2-carbonyl)amino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate.

Molecular Properties

• Compound Name: [3-[(4aS,6R,8aR)-8a-hydroxy-2-methyl-6-[2-methylpropyl(naphthalene-2-carbonyl)amino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
• PubChem CID: 70339154
• Molecular Formula: C33H40N2O4
• Molecular Weight: 528.69 g/mol
• Exact Mass: 528.30
• IUPAC Name: [3-[(4aS,6R,8aR)-8a-hydroxy-2-methyl-6-[2-methylpropyl(naphthalene-2-carbonyl)amino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
• SMILES: CC(=O)Oc1cccc([C@@]23CCN(C)C[C@@]2(O)CC[C@@H](N(CC(C)C)C(=O)c2ccc4ccccc4c2)C3)c1
• InChI: InChI=1S/C33H40N2O4/c1-23(2)21-35(31(37)27-13-12-25-8-5-6-9-26(25)18-27)29-14-15-33(38)22-34(4)17-16-32(33,20-29)28-10-7-11-30(19-28)39-24(3)36/h5-13,18-19,23,29,38H,14-17,20-22H2,1-4H3/t29-,32+,33+/m1/s1
• InChIKey: KPFVXDWIIFWXRV-CDSZWMAJSA-N
• XLogP: 5.42
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.69
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [3-[(4aS,6R,8aR)-8a-hydroxy-2-methyl-6-[2-methylpropyl(naphthalene-2-carbonyl)amino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate (CID 70339154) is [3-[(4aS,6R,8aR)-8a-hydroxy-2-methyl-6-[2-methylpropyl(naphthalene-2-carbonyl)amino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate.

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

The canonical SMILES for [3-[(4aS,6R,8aR)-8a-hydroxy-2-methyl-6-[2-methylpropyl(naphthalene-2-carbonyl)amino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate is CC(=O)Oc1cccc([C@@]23CCN(C)C[C@@]2(O)CC[C@@H](N(CC(C)C)C(=O)c2ccc4ccccc4c2)C3)c1.

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

The InChIKey is KPFVXDWIIFWXRV-CDSZWMAJSA-N. The full InChI is InChI=1S/C33H40N2O4/c1-23(2)21-35(31(37)27-13-12-25-8-5-6-9-26(25)18-27)29-14-15-33(38)22-34(4)17-16-32(33,20-29)28-10-7-11-30(19-28)39-24(3)36/h5-13,18-19,23,29,38H,14-17,20-22H2,1-4H3/t29-,32+,33+/m1/s1.

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

[3-[(4aS,6R,8aR)-8a-hydroxy-2-methyl-6-[2-methylpropyl(naphthalene-2-carbonyl)amino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate has a molecular weight of 528.69 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(4aS,6R,8aR)-8a-hydroxy-2-methyl-6-[2-methylpropyl(naphthalene-2-carbonyl)amino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate is sourced from PubChem (CID 70339154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).