(1S,9S)-11-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C25H26N2O5 — CID 163050969

About (1S,9S)-11-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9S)-11-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 163050969) has the molecular formula C25H26N2O5 and a molecular weight of 434.49 g/mol. Its IUPAC name is (1S,9S)-11-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1S,9S)-11-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 163050969
• Molecular Formula: C25H26N2O5
• Molecular Weight: 434.49 g/mol
• Exact Mass: 434.18
• IUPAC Name: (1S,9S)-11-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: COc1ccc2c(C)c(CCC(=O)N3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)c(=O)oc2c1
• InChI: InChI=1S/C25H26N2O5/c1-15-19-7-6-18(31-2)11-22(19)32-25(30)20(15)8-9-23(28)26-12-16-10-17(14-26)21-4-3-5-24(29)27(21)13-16/h3-7,11,16-17H,8-10,12-14H2,1-2H3/t16-,17-/m0/s1
• InChIKey: YGEOJCOSVJBNDW-IRXDYDNUSA-N
• XLogP: 2.85
• TPSA: 81.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.49
LogP ≤ 5	2.85
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-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1S,9S)-11-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 163050969) is (1S,9S)-11-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1S,9S)-11-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1S,9S)-11-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is COc1ccc2c(C)c(CCC(=O)N3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)c(=O)oc2c1.

What is the InChIKey of (1S,9S)-11-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is YGEOJCOSVJBNDW-IRXDYDNUSA-N. The full InChI is InChI=1S/C25H26N2O5/c1-15-19-7-6-18(31-2)11-22(19)32-25(30)20(15)8-9-23(28)26-12-16-10-17(14-26)21-4-3-5-24(29)27(21)13-16/h3-7,11,16-17H,8-10,12-14H2,1-2H3/t16-,17-/m0/s1.

What are the key properties of (1S,9S)-11-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1S,9S)-11-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 434.49 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,9S)-11-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 163050969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).