(3S)-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-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)propanamide

C31H32N4O7 — CID 125427821

About (3S)-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-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)propanamide

(3S)-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-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)propanamide (PubChem CID 125427821) has the molecular formula C31H32N4O7 and a molecular weight of 572.62 g/mol. Its IUPAC name is (3S)-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-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)propanamide.

Molecular Properties

• Compound Name: (3S)-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-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)propanamide
• PubChem CID: 125427821
• Molecular Formula: C31H32N4O7
• Molecular Weight: 572.62 g/mol
• Exact Mass: 572.23
• IUPAC Name: (3S)-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-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)propanamide
• SMILES: COc1ccc2cc([C@H](CC(N)=O)c3oc(CN4C[C@H]5C[C@@H](C4)c4cccc(=O)n4C5)cc(=O)c3O)c(=O)n(C)c2c1
• InChI: InChI=1S/C31H32N4O7/c1-33-25-10-20(41-2)7-6-18(25)9-23(31(33)40)22(12-27(32)37)30-29(39)26(36)11-21(42-30)16-34-13-17-8-19(15-34)24-4-3-5-28(38)35(24)14-17/h3-7,9-11,17,19,22,39H,8,12-16H2,1-2H3,(H2,32,37)/t17-,19+,22+/m1/s1
• InChIKey: ITELZUSDYCUCRD-LZNRXBQRSA-N
• XLogP: 1.99
• TPSA: 150.00 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	572.62
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3S)-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-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)propanamide?

The IUPAC name of (3S)-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-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)propanamide (CID 125427821) is (3S)-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-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)propanamide.

What is the SMILES notation for (3S)-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-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)propanamide?

The canonical SMILES for (3S)-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-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)propanamide is COc1ccc2cc([C@H](CC(N)=O)c3oc(CN4C[C@H]5C[C@@H](C4)c4cccc(=O)n4C5)cc(=O)c3O)c(=O)n(C)c2c1.

What is the InChIKey of (3S)-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-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)propanamide?

The InChIKey is ITELZUSDYCUCRD-LZNRXBQRSA-N. The full InChI is InChI=1S/C31H32N4O7/c1-33-25-10-20(41-2)7-6-18(25)9-23(31(33)40)22(12-27(32)37)30-29(39)26(36)11-21(42-30)16-34-13-17-8-19(15-34)24-4-3-5-28(38)35(24)14-17/h3-7,9-11,17,19,22,39H,8,12-16H2,1-2H3,(H2,32,37)/t17-,19+,22+/m1/s1.

What are the key properties of (3S)-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-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)propanamide?

(3S)-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-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)propanamide has a molecular weight of 572.62 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-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-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)propanamide is sourced from PubChem (CID 125427821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).