(3S)-3-(3,4-dimethoxyphenyl)-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]propanamide

C28H31N3O7 — CID 124879895

About (3S)-3-(3,4-dimethoxyphenyl)-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]propanamide

(3S)-3-(3,4-dimethoxyphenyl)-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]propanamide (PubChem CID 124879895) has the molecular formula C28H31N3O7 and a molecular weight of 521.57 g/mol. Its IUPAC name is (3S)-3-(3,4-dimethoxyphenyl)-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]propanamide.

Molecular Properties

• Compound Name: (3S)-3-(3,4-dimethoxyphenyl)-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]propanamide
• PubChem CID: 124879895
• Molecular Formula: C28H31N3O7
• Molecular Weight: 521.57 g/mol
• Exact Mass: 521.22
• IUPAC Name: (3S)-3-(3,4-dimethoxyphenyl)-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]propanamide
• SMILES: COc1ccc([C@H](CC(N)=O)c2oc(CN3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)cc(=O)c2O)cc1OC
• InChI: InChI=1S/C28H31N3O7/c1-36-23-7-6-17(9-24(23)37-2)20(11-25(29)33)28-27(35)22(32)10-19(38-28)15-30-12-16-8-18(14-30)21-4-3-5-26(34)31(21)13-16/h3-7,9-10,16,18,20,35H,8,11-15H2,1-2H3,(H2,29,33)/t16-,18+,20+/m1/s1
• InChIKey: XFMJHCZPTXJDKG-KPFFTGBYSA-N
• XLogP: 2.15
• TPSA: 137.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.57
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3,4-dimethoxyphenyl)-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]propanamide?

The IUPAC name of (3S)-3-(3,4-dimethoxyphenyl)-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]propanamide (CID 124879895) is (3S)-3-(3,4-dimethoxyphenyl)-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]propanamide.

What is the SMILES notation for (3S)-3-(3,4-dimethoxyphenyl)-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]propanamide?

The canonical SMILES for (3S)-3-(3,4-dimethoxyphenyl)-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]propanamide is COc1ccc([C@H](CC(N)=O)c2oc(CN3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)cc(=O)c2O)cc1OC.

What is the InChIKey of (3S)-3-(3,4-dimethoxyphenyl)-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]propanamide?

The InChIKey is XFMJHCZPTXJDKG-KPFFTGBYSA-N. The full InChI is InChI=1S/C28H31N3O7/c1-36-23-7-6-17(9-24(23)37-2)20(11-25(29)33)28-27(35)22(32)10-19(38-28)15-30-12-16-8-18(14-30)21-4-3-5-26(34)31(21)13-16/h3-7,9-10,16,18,20,35H,8,11-15H2,1-2H3,(H2,29,33)/t16-,18+,20+/m1/s1.

What are the key properties of (3S)-3-(3,4-dimethoxyphenyl)-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]propanamide?

(3S)-3-(3,4-dimethoxyphenyl)-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]propanamide has a molecular weight of 521.57 g/mol, XLogP of 2.15, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(3,4-dimethoxyphenyl)-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]propanamide is sourced from PubChem (CID 124879895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).