5-methoxycarbonyl-2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1-(2-morpholin-4-ylethyl)-4H-pyridine-3-carboxylic acid

C32H34N2O7 — CID 21274419

About 5-methoxycarbonyl-2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1-(2-morpholin-4-ylethyl)-4H-pyridine-3-carboxylic acid

5-methoxycarbonyl-2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1-(2-morpholin-4-ylethyl)-4H-pyridine-3-carboxylic acid (PubChem CID 21274419) has the molecular formula C32H34N2O7 and a molecular weight of 558.63 g/mol. Its IUPAC name is 5-methoxycarbonyl-2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1-(2-morpholin-4-ylethyl)-4H-pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-methoxycarbonyl-2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1-(2-morpholin-4-ylethyl)-4H-pyridine-3-carboxylic acid
• PubChem CID: 21274419
• Molecular Formula: C32H34N2O7
• Molecular Weight: 558.63 g/mol
• Exact Mass: 558.24
• IUPAC Name: 5-methoxycarbonyl-2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1-(2-morpholin-4-ylethyl)-4H-pyridine-3-carboxylic acid
• SMILES: COC(=O)C1=C(C)N(CCN2CCOCC2)C(C)=C(C(=O)O)C1c1cccc2c(=O)c(C)c(-c3ccccc3)oc12
• InChI: InChI=1S/C32H34N2O7/c1-19-28(35)24-12-8-11-23(30(24)41-29(19)22-9-6-5-7-10-22)27-25(31(36)37)20(2)34(21(3)26(27)32(38)39-4)14-13-33-15-17-40-18-16-33/h5-12,27H,13-18H2,1-4H3,(H,36,37)
• InChIKey: AOKJZJXKVOHANV-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 109.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.63
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-methoxycarbonyl-2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1-(2-morpholin-4-ylethyl)-4H-pyridine-3-carboxylic acid?

The IUPAC name of 5-methoxycarbonyl-2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1-(2-morpholin-4-ylethyl)-4H-pyridine-3-carboxylic acid (CID 21274419) is 5-methoxycarbonyl-2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1-(2-morpholin-4-ylethyl)-4H-pyridine-3-carboxylic acid.

What is the SMILES notation for 5-methoxycarbonyl-2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1-(2-morpholin-4-ylethyl)-4H-pyridine-3-carboxylic acid?

The canonical SMILES for 5-methoxycarbonyl-2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1-(2-morpholin-4-ylethyl)-4H-pyridine-3-carboxylic acid is COC(=O)C1=C(C)N(CCN2CCOCC2)C(C)=C(C(=O)O)C1c1cccc2c(=O)c(C)c(-c3ccccc3)oc12.

What is the InChIKey of 5-methoxycarbonyl-2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1-(2-morpholin-4-ylethyl)-4H-pyridine-3-carboxylic acid?

The InChIKey is AOKJZJXKVOHANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O7/c1-19-28(35)24-12-8-11-23(30(24)41-29(19)22-9-6-5-7-10-22)27-25(31(36)37)20(2)34(21(3)26(27)32(38)39-4)14-13-33-15-17-40-18-16-33/h5-12,27H,13-18H2,1-4H3,(H,36,37).

What are the key properties of 5-methoxycarbonyl-2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1-(2-morpholin-4-ylethyl)-4H-pyridine-3-carboxylic acid?

5-methoxycarbonyl-2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1-(2-morpholin-4-ylethyl)-4H-pyridine-3-carboxylic acid has a molecular weight of 558.63 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methoxycarbonyl-2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1-(2-morpholin-4-ylethyl)-4H-pyridine-3-carboxylic acid is sourced from PubChem (CID 21274419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).