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

C30H30N2O9 — CID 56659659

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

N-[7-[(4R,5R)-4,5-dihydroxypiperidin-3-yl]oxy-8-methoxy-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide (PubChem CID 56659659) has the molecular formula C30H30N2O9 and a molecular weight of 562.58 g/mol. Its IUPAC name is N-[7-[(4R,5R)-4,5-dihydroxypiperidin-3-yl]oxy-8-methoxy-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide.

Molecular Properties

• Compound Name: N-[7-[(4R,5R)-4,5-dihydroxypiperidin-3-yl]oxy-8-methoxy-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
• PubChem CID: 56659659
• Molecular Formula: C30H30N2O9
• Molecular Weight: 562.58 g/mol
• Exact Mass: 562.20
• IUPAC Name: N-[7-[(4R,5R)-4,5-dihydroxypiperidin-3-yl]oxy-8-methoxy-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
• SMILES: COc1cccc(-c2cc(C(=O)Nc3cc4ccc(OC5CNC[C@@H](O)[C@H]5O)c(OC)c4oc3=O)ccc2OC)c1
• InChI: InChI=1S/C30H30N2O9/c1-37-19-6-4-5-16(11-19)20-12-18(8-9-23(20)38-2)29(35)32-21-13-17-7-10-24(28(39-3)27(17)41-30(21)36)40-25-15-31-14-22(33)26(25)34/h4-13,22,25-26,31,33-34H,14-15H2,1-3H3,(H,32,35)/t22-,25?,26-/m1/s1
• InChIKey: LGFCGDMDWJAZOB-ROJAKFQKSA-N
• XLogP: 2.81
• TPSA: 148.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.58
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-dihydroxypiperidin-3-yl]oxy-8-methoxy-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide?

The IUPAC name of N-[7-[(4R,5R)-4,5-dihydroxypiperidin-3-yl]oxy-8-methoxy-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide (CID 56659659) is N-[7-[(4R,5R)-4,5-dihydroxypiperidin-3-yl]oxy-8-methoxy-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide.

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

The canonical SMILES for N-[7-[(4R,5R)-4,5-dihydroxypiperidin-3-yl]oxy-8-methoxy-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide is COc1cccc(-c2cc(C(=O)Nc3cc4ccc(OC5CNC[C@@H](O)[C@H]5O)c(OC)c4oc3=O)ccc2OC)c1.

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

The InChIKey is LGFCGDMDWJAZOB-ROJAKFQKSA-N. The full InChI is InChI=1S/C30H30N2O9/c1-37-19-6-4-5-16(11-19)20-12-18(8-9-23(20)38-2)29(35)32-21-13-17-7-10-24(28(39-3)27(17)41-30(21)36)40-25-15-31-14-22(33)26(25)34/h4-13,22,25-26,31,33-34H,14-15H2,1-3H3,(H,32,35)/t22-,25?,26-/m1/s1.

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

N-[7-[(4R,5R)-4,5-dihydroxypiperidin-3-yl]oxy-8-methoxy-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide has a molecular weight of 562.58 g/mol, XLogP of 2.81, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[(4R,5R)-4,5-dihydroxypiperidin-3-yl]oxy-8-methoxy-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide is sourced from PubChem (CID 56659659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).