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

C32H35N3O8 — CID 125122720

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

methyl (3S)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(6-methoxy-2-morpholin-4-ylquinolin-3-yl)propanoate (PubChem CID 125122720) has the molecular formula C32H35N3O8 and a molecular weight of 589.65 g/mol. Its IUPAC name is methyl (3S)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(6-methoxy-2-morpholin-4-ylquinolin-3-yl)propanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(6-methoxy-2-morpholin-4-ylquinolin-3-yl)propanoate
• PubChem CID: 125122720
• Molecular Formula: C32H35N3O8
• Molecular Weight: 589.65 g/mol
• Exact Mass: 589.24
• IUPAC Name: methyl (3S)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(6-methoxy-2-morpholin-4-ylquinolin-3-yl)propanoate
• SMILES: COC(=O)C[C@@H](c1cc2cc(OC)ccc2nc1N1CCOCC1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O
• InChI: InChI=1S/C32H35N3O8/c1-19-14-28(38)30(32(40)35(19)9-8-20-4-7-26(36)27(37)15-20)23(18-29(39)42-3)24-17-21-16-22(41-2)5-6-25(21)33-31(24)34-10-12-43-13-11-34/h4-7,14-17,23,36-38H,8-13,18H2,1-3H3/t23-/m0/s1
• InChIKey: NZMPOWXUJXMLQX-QHCPKHFHSA-N
• XLogP: 3.60
• TPSA: 143.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.65
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 (3S)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(6-methoxy-2-morpholin-4-ylquinolin-3-yl)propanoate?

The IUPAC name of methyl (3S)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(6-methoxy-2-morpholin-4-ylquinolin-3-yl)propanoate (CID 125122720) is methyl (3S)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(6-methoxy-2-morpholin-4-ylquinolin-3-yl)propanoate.

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

The canonical SMILES for methyl (3S)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(6-methoxy-2-morpholin-4-ylquinolin-3-yl)propanoate is COC(=O)C[C@@H](c1cc2cc(OC)ccc2nc1N1CCOCC1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O.

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

The InChIKey is NZMPOWXUJXMLQX-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H35N3O8/c1-19-14-28(38)30(32(40)35(19)9-8-20-4-7-26(36)27(37)15-20)23(18-29(39)42-3)24-17-21-16-22(41-2)5-6-25(21)33-31(24)34-10-12-43-13-11-34/h4-7,14-17,23,36-38H,8-13,18H2,1-3H3/t23-/m0/s1.

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

methyl (3S)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(6-methoxy-2-morpholin-4-ylquinolin-3-yl)propanoate has a molecular weight of 589.65 g/mol, XLogP of 3.60, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(6-methoxy-2-morpholin-4-ylquinolin-3-yl)propanoate is sourced from PubChem (CID 125122720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).