methyl 3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)propanoate

C29H30N2O8 — CID 110206094

About methyl 3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)propanoate

methyl 3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)propanoate (PubChem CID 110206094) has the molecular formula C29H30N2O8 and a molecular weight of 534.57 g/mol. Its IUPAC name is methyl 3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)propanoate.

Molecular Properties

• Compound Name: methyl 3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)propanoate
• PubChem CID: 110206094
• Molecular Formula: C29H30N2O8
• Molecular Weight: 534.57 g/mol
• Exact Mass: 534.20
• IUPAC Name: methyl 3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)propanoate
• SMILES: COC(=O)CC(c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O)c1cc2ccc(OC)cc2n(C)c1=O
• InChI: InChI=1S/C29H30N2O8/c1-16-11-25(34)27(29(37)31(16)10-9-17-5-8-23(32)24(33)12-17)20(15-26(35)39-4)21-13-18-6-7-19(38-3)14-22(18)30(2)28(21)36/h5-8,11-14,20,32-34H,9-10,15H2,1-4H3
• InChIKey: UHCCBGASWMXMNQ-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 140.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.57
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)propanoate?

The IUPAC name of methyl 3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)propanoate (CID 110206094) is methyl 3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)propanoate.

What is the SMILES notation for methyl 3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)propanoate?

The canonical SMILES for methyl 3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)propanoate is COC(=O)CC(c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O)c1cc2ccc(OC)cc2n(C)c1=O.

What is the InChIKey of methyl 3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)propanoate?

The InChIKey is UHCCBGASWMXMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O8/c1-16-11-25(34)27(29(37)31(16)10-9-17-5-8-23(32)24(33)12-17)20(15-26(35)39-4)21-13-18-6-7-19(38-3)14-22(18)30(2)28(21)36/h5-8,11-14,20,32-34H,9-10,15H2,1-4H3.

What are the key properties of methyl 3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)propanoate?

methyl 3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)propanoate has a molecular weight of 534.57 g/mol, XLogP of 3.07, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)propanoate is sourced from PubChem (CID 110206094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).