(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-(4-methoxyphenyl)propanamide

C27H29N3O6 — CID 124873952

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-(4-methoxyphenyl)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-(4-methoxyphenyl)propanamide (PubChem CID 124873952) has the molecular formula C27H29N3O6 and a molecular weight of 491.54 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-(4-methoxyphenyl)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-(4-methoxyphenyl)propanamide
• PubChem CID: 124873952
• Molecular Formula: C27H29N3O6
• Molecular Weight: 491.54 g/mol
• Exact Mass: 491.21
• 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-(4-methoxyphenyl)propanamide
• SMILES: COc1ccc([C@H](CC(N)=O)c2oc(CN3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)cc(=O)c2O)cc1
• InChI: InChI=1S/C27H29N3O6/c1-35-19-7-5-17(6-8-19)21(11-24(28)32)27-26(34)23(31)10-20(36-27)15-29-12-16-9-18(14-29)22-3-2-4-25(33)30(22)13-16/h2-8,10,16,18,21,34H,9,11-15H2,1H3,(H2,28,32)/t16-,18+,21+/m1/s1
• InChIKey: AKYXQALDYQSJGE-MMOPVJDHSA-N
• XLogP: 2.14
• TPSA: 128.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.54
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(4-methoxyphenyl)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-(4-methoxyphenyl)propanamide (CID 124873952) 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-(4-methoxyphenyl)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-(4-methoxyphenyl)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-(4-methoxyphenyl)propanamide is COc1ccc([C@H](CC(N)=O)c2oc(CN3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)cc(=O)c2O)cc1.

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-(4-methoxyphenyl)propanamide?

The InChIKey is AKYXQALDYQSJGE-MMOPVJDHSA-N. The full InChI is InChI=1S/C27H29N3O6/c1-35-19-7-5-17(6-8-19)21(11-24(28)32)27-26(34)23(31)10-20(36-27)15-29-12-16-9-18(14-29)22-3-2-4-25(33)30(22)13-16/h2-8,10,16,18,21,34H,9,11-15H2,1H3,(H2,28,32)/t16-,18+,21+/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-(4-methoxyphenyl)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-(4-methoxyphenyl)propanamide has a molecular weight of 491.54 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 124873952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).