8-[2-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-3,4,9-trimethylfuro[2,3-f]chromen-7-one

C31H36N2O4 — CID 154808755

About 8-[2-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-3,4,9-trimethylfuro[2,3-f]chromen-7-one

8-[2-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-3,4,9-trimethylfuro[2,3-f]chromen-7-one (PubChem CID 154808755) has the molecular formula C31H36N2O4 and a molecular weight of 500.64 g/mol. Its IUPAC name is 8-[2-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-3,4,9-trimethylfuro[2,3-f]chromen-7-one.

Molecular Properties

• Compound Name: 8-[2-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-3,4,9-trimethylfuro[2,3-f]chromen-7-one
• PubChem CID: 154808755
• Molecular Formula: C31H36N2O4
• Molecular Weight: 500.64 g/mol
• Exact Mass: 500.27
• IUPAC Name: 8-[2-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-3,4,9-trimethylfuro[2,3-f]chromen-7-one
• SMILES: Cc1coc2c1c(C)cc1oc(=O)c(CC(=O)N3CCCC4=C[C@@H]5C[C@@H](CN6CCCC[C@H]56)[C@@H]43)c(C)c12
• InChI: InChI=1S/C31H36N2O4/c1-17-11-25-28(30-27(17)18(2)16-36-30)19(3)23(31(35)37-25)14-26(34)33-10-6-7-20-12-21-13-22(29(20)33)15-32-9-5-4-8-24(21)32/h11-12,16,21-22,24,29H,4-10,13-15H2,1-3H3/t21-,22+,24-,29-/m1/s1
• InChIKey: APHKHMUMHREQEW-TXQXMKJCSA-N
• XLogP: 5.43
• TPSA: 66.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.64
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[2-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-3,4,9-trimethylfuro[2,3-f]chromen-7-one?

The IUPAC name of 8-[2-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-3,4,9-trimethylfuro[2,3-f]chromen-7-one (CID 154808755) is 8-[2-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-3,4,9-trimethylfuro[2,3-f]chromen-7-one.

What is the SMILES notation for 8-[2-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-3,4,9-trimethylfuro[2,3-f]chromen-7-one?

The canonical SMILES for 8-[2-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-3,4,9-trimethylfuro[2,3-f]chromen-7-one is Cc1coc2c1c(C)cc1oc(=O)c(CC(=O)N3CCCC4=C[C@@H]5C[C@@H](CN6CCCC[C@H]56)[C@@H]43)c(C)c12.

What is the InChIKey of 8-[2-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-3,4,9-trimethylfuro[2,3-f]chromen-7-one?

The InChIKey is APHKHMUMHREQEW-TXQXMKJCSA-N. The full InChI is InChI=1S/C31H36N2O4/c1-17-11-25-28(30-27(17)18(2)16-36-30)19(3)23(31(35)37-25)14-26(34)33-10-6-7-20-12-21-13-22(29(20)33)15-32-9-5-4-8-24(21)32/h11-12,16,21-22,24,29H,4-10,13-15H2,1-3H3/t21-,22+,24-,29-/m1/s1.

What are the key properties of 8-[2-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-3,4,9-trimethylfuro[2,3-f]chromen-7-one?

8-[2-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-3,4,9-trimethylfuro[2,3-f]chromen-7-one has a molecular weight of 500.64 g/mol, XLogP of 5.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-3,4,9-trimethylfuro[2,3-f]chromen-7-one is sourced from PubChem (CID 154808755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).