N-[7-[(4R,5R)-4,5-dihydroxy-1-methylpiperidin-3-yl]oxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide

C31H32N2O8 — CID 56666582

About N-[7-[(4R,5R)-4,5-dihydroxy-1-methylpiperidin-3-yl]oxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide

N-[7-[(4R,5R)-4,5-dihydroxy-1-methylpiperidin-3-yl]oxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide (PubChem CID 56666582) has the molecular formula C31H32N2O8 and a molecular weight of 560.60 g/mol. Its IUPAC name is N-[7-[(4R,5R)-4,5-dihydroxy-1-methylpiperidin-3-yl]oxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide.

Molecular Properties

• Compound Name: N-[7-[(4R,5R)-4,5-dihydroxy-1-methylpiperidin-3-yl]oxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
• PubChem CID: 56666582
• Molecular Formula: C31H32N2O8
• Molecular Weight: 560.60 g/mol
• Exact Mass: 560.22
• IUPAC Name: N-[7-[(4R,5R)-4,5-dihydroxy-1-methylpiperidin-3-yl]oxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
• SMILES: COc1cccc(-c2cc(C(=O)Nc3cc4ccc(OC5CN(C)C[C@@H](O)[C@H]5O)c(C)c4oc3=O)ccc2OC)c1
• InChI: InChI=1S/C31H32N2O8/c1-17-25(40-27-16-33(2)15-24(34)28(27)35)10-8-19-14-23(31(37)41-29(17)19)32-30(36)20-9-11-26(39-4)22(13-20)18-6-5-7-21(12-18)38-3/h5-14,24,27-28,34-35H,15-16H2,1-4H3,(H,32,36)/t24-,27?,28-/m1/s1
• InChIKey: DTIBCGRREBKACL-KPEOJYHJSA-N
• XLogP: 3.45
• TPSA: 130.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.60
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[7-[(4R,5R)-4,5-dihydroxy-1-methylpiperidin-3-yl]oxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide?

The IUPAC name of N-[7-[(4R,5R)-4,5-dihydroxy-1-methylpiperidin-3-yl]oxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide (CID 56666582) is N-[7-[(4R,5R)-4,5-dihydroxy-1-methylpiperidin-3-yl]oxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide.

What is the SMILES notation for N-[7-[(4R,5R)-4,5-dihydroxy-1-methylpiperidin-3-yl]oxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide?

The canonical SMILES for N-[7-[(4R,5R)-4,5-dihydroxy-1-methylpiperidin-3-yl]oxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide is COc1cccc(-c2cc(C(=O)Nc3cc4ccc(OC5CN(C)C[C@@H](O)[C@H]5O)c(C)c4oc3=O)ccc2OC)c1.

What is the InChIKey of N-[7-[(4R,5R)-4,5-dihydroxy-1-methylpiperidin-3-yl]oxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide?

The InChIKey is DTIBCGRREBKACL-KPEOJYHJSA-N. The full InChI is InChI=1S/C31H32N2O8/c1-17-25(40-27-16-33(2)15-24(34)28(27)35)10-8-19-14-23(31(37)41-29(17)19)32-30(36)20-9-11-26(39-4)22(13-20)18-6-5-7-21(12-18)38-3/h5-14,24,27-28,34-35H,15-16H2,1-4H3,(H,32,36)/t24-,27?,28-/m1/s1.

What are the key properties of N-[7-[(4R,5R)-4,5-dihydroxy-1-methylpiperidin-3-yl]oxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide?

N-[7-[(4R,5R)-4,5-dihydroxy-1-methylpiperidin-3-yl]oxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide has a molecular weight of 560.60 g/mol, XLogP of 3.45, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[(4R,5R)-4,5-dihydroxy-1-methylpiperidin-3-yl]oxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide is sourced from PubChem (CID 56666582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).