(3S,4R)-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-4-[(3R)-3-methylpiperidine-1-carbonyl]-3,4-dihydroisoquinolin-1-one

C26H32N2O5 — CID 92653913

About (3S,4R)-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-4-[(3R)-3-methylpiperidine-1-carbonyl]-3,4-dihydroisoquinolin-1-one

(3S,4R)-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-4-[(3R)-3-methylpiperidine-1-carbonyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 92653913) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is (3S,4R)-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-4-[(3R)-3-methylpiperidine-1-carbonyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

• Compound Name: (3S,4R)-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-4-[(3R)-3-methylpiperidine-1-carbonyl]-3,4-dihydroisoquinolin-1-one
• PubChem CID: 92653913
• Molecular Formula: C26H32N2O5
• Molecular Weight: 452.55 g/mol
• Exact Mass: 452.23
• IUPAC Name: (3S,4R)-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-4-[(3R)-3-methylpiperidine-1-carbonyl]-3,4-dihydroisoquinolin-1-one
• SMILES: COc1ccc([C@@H]2[C@H](C(=O)N3CCC[C@@H](C)C3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1
• InChI: InChI=1S/C26H32N2O5/c1-16-7-6-12-28(15-16)26(30)23-19-13-21(32-4)22(33-5)14-20(19)25(29)27(2)24(23)17-8-10-18(31-3)11-9-17/h8-11,13-14,16,23-24H,6-7,12,15H2,1-5H3/t16-,23-,24-/m1/s1
• InChIKey: VXHMIKBXIWUMIW-GRFCFPJTSA-N
• XLogP: 3.88
• TPSA: 68.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.55
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-4-[(3R)-3-methylpiperidine-1-carbonyl]-3,4-dihydroisoquinolin-1-one?

The IUPAC name of (3S,4R)-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-4-[(3R)-3-methylpiperidine-1-carbonyl]-3,4-dihydroisoquinolin-1-one (CID 92653913) is (3S,4R)-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-4-[(3R)-3-methylpiperidine-1-carbonyl]-3,4-dihydroisoquinolin-1-one.

What is the SMILES notation for (3S,4R)-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-4-[(3R)-3-methylpiperidine-1-carbonyl]-3,4-dihydroisoquinolin-1-one?

The canonical SMILES for (3S,4R)-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-4-[(3R)-3-methylpiperidine-1-carbonyl]-3,4-dihydroisoquinolin-1-one is COc1ccc([C@@H]2[C@H](C(=O)N3CCC[C@@H](C)C3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1.

What is the InChIKey of (3S,4R)-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-4-[(3R)-3-methylpiperidine-1-carbonyl]-3,4-dihydroisoquinolin-1-one?

The InChIKey is VXHMIKBXIWUMIW-GRFCFPJTSA-N. The full InChI is InChI=1S/C26H32N2O5/c1-16-7-6-12-28(15-16)26(30)23-19-13-21(32-4)22(33-5)14-20(19)25(29)27(2)24(23)17-8-10-18(31-3)11-9-17/h8-11,13-14,16,23-24H,6-7,12,15H2,1-5H3/t16-,23-,24-/m1/s1.

What are the key properties of (3S,4R)-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-4-[(3R)-3-methylpiperidine-1-carbonyl]-3,4-dihydroisoquinolin-1-one?

(3S,4R)-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-4-[(3R)-3-methylpiperidine-1-carbonyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 452.55 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-4-[(3R)-3-methylpiperidine-1-carbonyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 92653913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).