methyl (3R)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(6-methoxy-2-oxo-1H-quinolin-3-yl)propanoate

C31H31N3O8 — CID 100627034

About methyl (3R)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(6-methoxy-2-oxo-1H-quinolin-3-yl)propanoate

methyl (3R)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(6-methoxy-2-oxo-1H-quinolin-3-yl)propanoate (PubChem CID 100627034) has the molecular formula C31H31N3O8 and a molecular weight of 573.60 g/mol. Its IUPAC name is methyl (3R)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(6-methoxy-2-oxo-1H-quinolin-3-yl)propanoate.

Molecular Properties

• Compound Name: methyl (3R)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(6-methoxy-2-oxo-1H-quinolin-3-yl)propanoate
• PubChem CID: 100627034
• Molecular Formula: C31H31N3O8
• Molecular Weight: 573.60 g/mol
• Exact Mass: 573.21
• IUPAC Name: methyl (3R)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(6-methoxy-2-oxo-1H-quinolin-3-yl)propanoate
• SMILES: COC(=O)C[C@@H](c1oc(CN2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c1O)c1cc2cc(OC)ccc2[nH]c1=O
• InChI: InChI=1S/C31H31N3O8/c1-40-20-6-7-24-18(9-20)10-23(31(39)32-24)22(12-28(37)41-2)30-29(38)26(35)11-21(42-30)16-33-13-17-8-19(15-33)25-4-3-5-27(36)34(25)14-17/h3-7,9-11,17,19,22,38H,8,12-16H2,1-2H3,(H,32,39)/t17-,19+,22-/m1/s1
• InChIKey: IRTVZTYJZUQJRR-ZWCUEREDSA-N
• XLogP: 2.67
• TPSA: 144.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.60
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(6-methoxy-2-oxo-1H-quinolin-3-yl)propanoate?

The IUPAC name of methyl (3R)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(6-methoxy-2-oxo-1H-quinolin-3-yl)propanoate (CID 100627034) is methyl (3R)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(6-methoxy-2-oxo-1H-quinolin-3-yl)propanoate.

What is the SMILES notation for methyl (3R)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(6-methoxy-2-oxo-1H-quinolin-3-yl)propanoate?

The canonical SMILES for methyl (3R)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(6-methoxy-2-oxo-1H-quinolin-3-yl)propanoate is COC(=O)C[C@@H](c1oc(CN2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c1O)c1cc2cc(OC)ccc2[nH]c1=O.

What is the InChIKey of methyl (3R)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(6-methoxy-2-oxo-1H-quinolin-3-yl)propanoate?

The InChIKey is IRTVZTYJZUQJRR-ZWCUEREDSA-N. The full InChI is InChI=1S/C31H31N3O8/c1-40-20-6-7-24-18(9-20)10-23(31(39)32-24)22(12-28(37)41-2)30-29(38)26(35)11-21(42-30)16-33-13-17-8-19(15-33)25-4-3-5-27(36)34(25)14-17/h3-7,9-11,17,19,22,38H,8,12-16H2,1-2H3,(H,32,39)/t17-,19+,22-/m1/s1.

What are the key properties of methyl (3R)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(6-methoxy-2-oxo-1H-quinolin-3-yl)propanoate?

methyl (3R)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(6-methoxy-2-oxo-1H-quinolin-3-yl)propanoate has a molecular weight of 573.60 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(6-methoxy-2-oxo-1H-quinolin-3-yl)propanoate is sourced from PubChem (CID 100627034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).