[3-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-8-hydroxy-6-[methyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate

C34H46N2O4 — CID 67728754

About [3-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-8-hydroxy-6-[methyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate

[3-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-8-hydroxy-6-[methyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate (PubChem CID 67728754) has the molecular formula C34H46N2O4 and a molecular weight of 546.75 g/mol. Its IUPAC name is [3-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-8-hydroxy-6-[methyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate.

Molecular Properties

• Compound Name: [3-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-8-hydroxy-6-[methyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
• PubChem CID: 67728754
• Molecular Formula: C34H46N2O4
• Molecular Weight: 546.75 g/mol
• Exact Mass: 546.35
• IUPAC Name: [3-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-8-hydroxy-6-[methyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
• SMILES: CC(=O)Oc1cccc([C@@]23CCN(CC4CC4)C[C@H]2C(O)C[C@@H](N(C)C(=O)CCCCCc2ccccc2)C3)c1
• InChI: InChI=1S/C34H46N2O4/c1-25(37)40-30-14-9-13-28(20-30)34-18-19-36(23-27-16-17-27)24-31(34)32(38)21-29(22-34)35(2)33(39)15-8-4-7-12-26-10-5-3-6-11-26/h3,5-6,9-11,13-14,20,27,29,31-32,38H,4,7-8,12,15-19,21-24H2,1-2H3/t29-,31+,32?,34+/m1/s1
• InChIKey: DAAPAYOKPUPYPF-BOMMIURESA-N
• XLogP: 5.37
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.75
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-8-hydroxy-6-[methyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?

The IUPAC name of [3-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-8-hydroxy-6-[methyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate (CID 67728754) is [3-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-8-hydroxy-6-[methyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate.

What is the SMILES notation for [3-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-8-hydroxy-6-[methyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?

The canonical SMILES for [3-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-8-hydroxy-6-[methyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate is CC(=O)Oc1cccc([C@@]23CCN(CC4CC4)C[C@H]2C(O)C[C@@H](N(C)C(=O)CCCCCc2ccccc2)C3)c1.

What is the InChIKey of [3-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-8-hydroxy-6-[methyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?

The InChIKey is DAAPAYOKPUPYPF-BOMMIURESA-N. The full InChI is InChI=1S/C34H46N2O4/c1-25(37)40-30-14-9-13-28(20-30)34-18-19-36(23-27-16-17-27)24-31(34)32(38)21-29(22-34)35(2)33(39)15-8-4-7-12-26-10-5-3-6-11-26/h3,5-6,9-11,13-14,20,27,29,31-32,38H,4,7-8,12,15-19,21-24H2,1-2H3/t29-,31+,32?,34+/m1/s1.

What are the key properties of [3-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-8-hydroxy-6-[methyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?

[3-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-8-hydroxy-6-[methyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate has a molecular weight of 546.75 g/mol, XLogP of 5.37, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-8-hydroxy-6-[methyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate is sourced from PubChem (CID 67728754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).