[(4aR,6R,8aS)-6-[benzoyl(methyl)amino]-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate

C30H38N2O4 — CID 57148000

About [(4aR,6R,8aS)-6-[benzoyl(methyl)amino]-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate

[(4aR,6R,8aS)-6-[benzoyl(methyl)amino]-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate (PubChem CID 57148000) has the molecular formula C30H38N2O4 and a molecular weight of 490.64 g/mol. Its IUPAC name is [(4aR,6R,8aS)-6-[benzoyl(methyl)amino]-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate.

Molecular Properties

• Compound Name: [(4aR,6R,8aS)-6-[benzoyl(methyl)amino]-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
• PubChem CID: 57148000
• Molecular Formula: C30H38N2O4
• Molecular Weight: 490.64 g/mol
• Exact Mass: 490.28
• IUPAC Name: [(4aR,6R,8aS)-6-[benzoyl(methyl)amino]-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
• SMILES: COc1cccc([C@@]23CCN(CC4CC4)C[C@H]2C(OC(C)=O)C[C@H](N(C)C(=O)c2ccccc2)C3)c1
• InChI: InChI=1S/C30H38N2O4/c1-21(33)36-28-17-25(31(2)29(34)23-8-5-4-6-9-23)18-30(24-10-7-11-26(16-24)35-3)14-15-32(20-27(28)30)19-22-12-13-22/h4-11,16,22,25,27-28H,12-15,17-20H2,1-3H3/t25-,27-,28?,30-/m0/s1
• InChIKey: YKFCJJYLPWJQOC-YAJXQAGCSA-N
• XLogP: 4.53
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.64
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [(4aR,6R,8aS)-6-[benzoyl(methyl)amino]-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate (CID 57148000) is [(4aR,6R,8aS)-6-[benzoyl(methyl)amino]-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate.

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

The canonical SMILES for [(4aR,6R,8aS)-6-[benzoyl(methyl)amino]-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate is COc1cccc([C@@]23CCN(CC4CC4)C[C@H]2C(OC(C)=O)C[C@H](N(C)C(=O)c2ccccc2)C3)c1.

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

The InChIKey is YKFCJJYLPWJQOC-YAJXQAGCSA-N. The full InChI is InChI=1S/C30H38N2O4/c1-21(33)36-28-17-25(31(2)29(34)23-8-5-4-6-9-23)18-30(24-10-7-11-26(16-24)35-3)14-15-32(20-27(28)30)19-22-12-13-22/h4-11,16,22,25,27-28H,12-15,17-20H2,1-3H3/t25-,27-,28?,30-/m0/s1.

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

[(4aR,6R,8aS)-6-[benzoyl(methyl)amino]-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate has a molecular weight of 490.64 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aR,6R,8aS)-6-[benzoyl(methyl)amino]-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate is sourced from PubChem (CID 57148000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).