[3-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-8-methoxy-6-[2-methylpropyl(naphthalene-2-carbonyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate

C37H46N2O4 — CID 67728108

About [3-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-8-methoxy-6-[2-methylpropyl(naphthalene-2-carbonyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate

[3-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-8-methoxy-6-[2-methylpropyl(naphthalene-2-carbonyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate (PubChem CID 67728108) has the molecular formula C37H46N2O4 and a molecular weight of 582.79 g/mol. Its IUPAC name is [3-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-8-methoxy-6-[2-methylpropyl(naphthalene-2-carbonyl)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-methoxy-6-[2-methylpropyl(naphthalene-2-carbonyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
• PubChem CID: 67728108
• Molecular Formula: C37H46N2O4
• Molecular Weight: 582.79 g/mol
• Exact Mass: 582.35
• IUPAC Name: [3-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-8-methoxy-6-[2-methylpropyl(naphthalene-2-carbonyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
• SMILES: COC1C[C@@H](N(CC(C)C)C(=O)c2ccc3ccccc3c2)C[C@]2(c3cccc(OC(C)=O)c3)CCN(CC3CC3)C[C@@H]12
• InChI: InChI=1S/C37H46N2O4/c1-25(2)22-39(36(41)30-15-14-28-8-5-6-9-29(28)18-30)32-20-35(42-4)34-24-38(23-27-12-13-27)17-16-37(34,21-32)31-10-7-11-33(19-31)43-26(3)40/h5-11,14-15,18-19,25,27,32,34-35H,12-13,16-17,20-24H2,1-4H3/t32-,34+,35?,37+/m1/s1
• InChIKey: OSHCDVFFEBQEAC-ZKUNABTMSA-N
• XLogP: 6.71
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.79
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	0
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-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-8-methoxy-6-[2-methylpropyl(naphthalene-2-carbonyl)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-methoxy-6-[2-methylpropyl(naphthalene-2-carbonyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate (CID 67728108) is [3-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-8-methoxy-6-[2-methylpropyl(naphthalene-2-carbonyl)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-methoxy-6-[2-methylpropyl(naphthalene-2-carbonyl)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-methoxy-6-[2-methylpropyl(naphthalene-2-carbonyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate is COC1C[C@@H](N(CC(C)C)C(=O)c2ccc3ccccc3c2)C[C@]2(c3cccc(OC(C)=O)c3)CCN(CC3CC3)C[C@@H]12.

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

The InChIKey is OSHCDVFFEBQEAC-ZKUNABTMSA-N. The full InChI is InChI=1S/C37H46N2O4/c1-25(2)22-39(36(41)30-15-14-28-8-5-6-9-29(28)18-30)32-20-35(42-4)34-24-38(23-27-12-13-27)17-16-37(34,21-32)31-10-7-11-33(19-31)43-26(3)40/h5-11,14-15,18-19,25,27,32,34-35H,12-13,16-17,20-24H2,1-4H3/t32-,34+,35?,37+/m1/s1.

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

[3-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-8-methoxy-6-[2-methylpropyl(naphthalene-2-carbonyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate has a molecular weight of 582.79 g/mol, XLogP of 6.71, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-8-methoxy-6-[2-methylpropyl(naphthalene-2-carbonyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate is sourced from PubChem (CID 67728108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).