3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[4-oxo-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butyl]propanamide

C31H35N3O8 — CID 127253026

About 3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[4-oxo-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butyl]propanamide

3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[4-oxo-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butyl]propanamide (PubChem CID 127253026) has the molecular formula C31H35N3O8 and a molecular weight of 577.63 g/mol. Its IUPAC name is 3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[4-oxo-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butyl]propanamide.

Molecular Properties

• Compound Name: 3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[4-oxo-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butyl]propanamide
• PubChem CID: 127253026
• Molecular Formula: C31H35N3O8
• Molecular Weight: 577.63 g/mol
• Exact Mass: 577.24
• IUPAC Name: 3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[4-oxo-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butyl]propanamide
• SMILES: COc1cc(C(CC(=O)NCCCC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c2oc(C)cc(=O)c2O)ccc1O
• InChI: InChI=1S/C31H35N3O8/c1-18-11-25(36)30(40)31(42-18)22(20-8-9-24(35)26(13-20)41-2)14-27(37)32-10-4-7-28(38)33-15-19-12-21(17-33)23-5-3-6-29(39)34(23)16-19/h3,5-6,8-9,11,13,19,21-22,35,40H,4,7,10,12,14-17H2,1-2H3,(H,32,37)/t19-,21+,22?/m1/s1
• InChIKey: VAUDDVGMUVSUSW-DOYJUQJDSA-N
• XLogP: 2.59
• TPSA: 151.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.63
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[4-oxo-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butyl]propanamide?

The IUPAC name of 3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[4-oxo-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butyl]propanamide (CID 127253026) is 3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[4-oxo-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butyl]propanamide.

What is the SMILES notation for 3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[4-oxo-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butyl]propanamide?

The canonical SMILES for 3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[4-oxo-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butyl]propanamide is COc1cc(C(CC(=O)NCCCC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c2oc(C)cc(=O)c2O)ccc1O.

What is the InChIKey of 3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[4-oxo-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butyl]propanamide?

The InChIKey is VAUDDVGMUVSUSW-DOYJUQJDSA-N. The full InChI is InChI=1S/C31H35N3O8/c1-18-11-25(36)30(40)31(42-18)22(20-8-9-24(35)26(13-20)41-2)14-27(37)32-10-4-7-28(38)33-15-19-12-21(17-33)23-5-3-6-29(39)34(23)16-19/h3,5-6,8-9,11,13,19,21-22,35,40H,4,7,10,12,14-17H2,1-2H3,(H,32,37)/t19-,21+,22?/m1/s1.

What are the key properties of 3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[4-oxo-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butyl]propanamide?

3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[4-oxo-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butyl]propanamide has a molecular weight of 577.63 g/mol, XLogP of 2.59, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[4-oxo-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butyl]propanamide is sourced from PubChem (CID 127253026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).