(1S,9S)-11-[2-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C33H30N2O5 — CID 163083104

About (1S,9S)-11-[2-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9S)-11-[2-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 163083104) has the molecular formula C33H30N2O5 and a molecular weight of 534.61 g/mol. Its IUPAC name is (1S,9S)-11-[2-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1S,9S)-11-[2-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 163083104
• Molecular Formula: C33H30N2O5
• Molecular Weight: 534.61 g/mol
• Exact Mass: 534.22
• IUPAC Name: (1S,9S)-11-[2-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: Cc1oc2c(C)c3oc(=O)c(CC(=O)N4C[C@@H]5C[C@@H](C4)c4cccc(=O)n4C5)c(C)c3cc2c1-c1ccccc1
• InChI: InChI=1S/C33H30N2O5/c1-18-24-13-26-30(22-8-5-4-6-9-22)20(3)39-32(26)19(2)31(24)40-33(38)25(18)14-29(37)34-15-21-12-23(17-34)27-10-7-11-28(36)35(27)16-21/h4-11,13,21,23H,12,14-17H2,1-3H3/t21-,23-/m0/s1
• InChIKey: PUBAKARHYPBAPO-GMAHTHKFSA-N
• XLogP: 5.48
• TPSA: 85.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.61
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-11-[2-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1S,9S)-11-[2-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 163083104) is (1S,9S)-11-[2-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1S,9S)-11-[2-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1S,9S)-11-[2-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cc1oc2c(C)c3oc(=O)c(CC(=O)N4C[C@@H]5C[C@@H](C4)c4cccc(=O)n4C5)c(C)c3cc2c1-c1ccccc1.

What is the InChIKey of (1S,9S)-11-[2-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is PUBAKARHYPBAPO-GMAHTHKFSA-N. The full InChI is InChI=1S/C33H30N2O5/c1-18-24-13-26-30(22-8-5-4-6-9-22)20(3)39-32(26)19(2)31(24)40-33(38)25(18)14-29(37)34-15-21-12-23(17-34)27-10-7-11-28(36)35(27)16-21/h4-11,13,21,23H,12,14-17H2,1-3H3/t21-,23-/m0/s1.

What are the key properties of (1S,9S)-11-[2-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1S,9S)-11-[2-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 534.61 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,9S)-11-[2-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 163083104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).