(3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[(1R)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]propanamide

C28H28N2O6 — CID 125429469

About (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[(1R)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]propanamide

(3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[(1R)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]propanamide (PubChem CID 125429469) has the molecular formula C28H28N2O6 and a molecular weight of 488.54 g/mol. Its IUPAC name is (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[(1R)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]propanamide.

Molecular Properties

• Compound Name: (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[(1R)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]propanamide
• PubChem CID: 125429469
• Molecular Formula: C28H28N2O6
• Molecular Weight: 488.54 g/mol
• Exact Mass: 488.19
• IUPAC Name: (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[(1R)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]propanamide
• SMILES: COc1cc([C@H](CC(=O)N[C@@H]2CCCc3c2[nH]c2ccccc32)c2oc(C)cc(=O)c2O)ccc1O
• InChI: InChI=1S/C28H28N2O6/c1-15-12-23(32)27(34)28(36-15)19(16-10-11-22(31)24(13-16)35-2)14-25(33)29-21-9-5-7-18-17-6-3-4-8-20(17)30-26(18)21/h3-4,6,8,10-13,19,21,30-31,34H,5,7,9,14H2,1-2H3,(H,29,33)/t19-,21+/m0/s1
• InChIKey: ZMRXOERPFIWJMJ-PZJWPPBQSA-N
• XLogP: 4.57
• TPSA: 124.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.54
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[(1R)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]propanamide?

The IUPAC name of (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[(1R)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]propanamide (CID 125429469) is (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[(1R)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]propanamide.

What is the SMILES notation for (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[(1R)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]propanamide?

The canonical SMILES for (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[(1R)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]propanamide is COc1cc([C@H](CC(=O)N[C@@H]2CCCc3c2[nH]c2ccccc32)c2oc(C)cc(=O)c2O)ccc1O.

What is the InChIKey of (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[(1R)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]propanamide?

The InChIKey is ZMRXOERPFIWJMJ-PZJWPPBQSA-N. The full InChI is InChI=1S/C28H28N2O6/c1-15-12-23(32)27(34)28(36-15)19(16-10-11-22(31)24(13-16)35-2)14-25(33)29-21-9-5-7-18-17-6-3-4-8-20(17)30-26(18)21/h3-4,6,8,10-13,19,21,30-31,34H,5,7,9,14H2,1-2H3,(H,29,33)/t19-,21+/m0/s1.

What are the key properties of (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[(1R)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]propanamide?

(3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[(1R)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]propanamide has a molecular weight of 488.54 g/mol, XLogP of 4.57, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[(1R)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]propanamide is sourced from PubChem (CID 125429469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).