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

C31H36N2O4 — CID 67728341

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

[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-methyl-6-[methyl(naphthalene-2-carbonyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate (PubChem CID 67728341) has the molecular formula C31H36N2O4 and a molecular weight of 500.64 g/mol. Its IUPAC name is [(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-methyl-6-[methyl(naphthalene-2-carbonyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate.

Molecular Properties

• Compound Name: [(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-methyl-6-[methyl(naphthalene-2-carbonyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
• PubChem CID: 67728341
• Molecular Formula: C31H36N2O4
• Molecular Weight: 500.64 g/mol
• Exact Mass: 500.27
• IUPAC Name: [(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-methyl-6-[methyl(naphthalene-2-carbonyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
• SMILES: COc1cccc([C@@]23CCN(C)C[C@H]2C(OC(C)=O)C[C@@H](N(C)C(=O)c2ccc4ccccc4c2)C3)c1
• InChI: InChI=1S/C31H36N2O4/c1-21(34)37-29-18-26(33(3)30(35)24-13-12-22-8-5-6-9-23(22)16-24)19-31(14-15-32(2)20-28(29)31)25-10-7-11-27(17-25)36-4/h5-13,16-17,26,28-29H,14-15,18-20H2,1-4H3/t26-,28+,29?,31+/m1/s1
• InChIKey: KXSHWSKULPHZRT-DDVKJDPESA-N
• XLogP: 4.90
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.64
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-methyl-6-[methyl(naphthalene-2-carbonyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate (CID 67728341) is [(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-methyl-6-[methyl(naphthalene-2-carbonyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate.

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

The canonical SMILES for [(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-methyl-6-[methyl(naphthalene-2-carbonyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate is COc1cccc([C@@]23CCN(C)C[C@H]2C(OC(C)=O)C[C@@H](N(C)C(=O)c2ccc4ccccc4c2)C3)c1.

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

The InChIKey is KXSHWSKULPHZRT-DDVKJDPESA-N. The full InChI is InChI=1S/C31H36N2O4/c1-21(34)37-29-18-26(33(3)30(35)24-13-12-22-8-5-6-9-23(22)16-24)19-31(14-15-32(2)20-28(29)31)25-10-7-11-27(17-25)36-4/h5-13,16-17,26,28-29H,14-15,18-20H2,1-4H3/t26-,28+,29?,31+/m1/s1.

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

[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-methyl-6-[methyl(naphthalene-2-carbonyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate has a molecular weight of 500.64 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-methyl-6-[methyl(naphthalene-2-carbonyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate is sourced from PubChem (CID 67728341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).