6-[2-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-2,3,5,9-tetramethylfuro[3,2-g]chromen-7-one

C32H38N2O4 — CID 99885297

About 6-[2-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-2,3,5,9-tetramethylfuro[3,2-g]chromen-7-one

6-[2-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-2,3,5,9-tetramethylfuro[3,2-g]chromen-7-one (PubChem CID 99885297) has the molecular formula C32H38N2O4 and a molecular weight of 514.67 g/mol. Its IUPAC name is 6-[2-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-2,3,5,9-tetramethylfuro[3,2-g]chromen-7-one.

Molecular Properties

• Compound Name: 6-[2-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-2,3,5,9-tetramethylfuro[3,2-g]chromen-7-one
• PubChem CID: 99885297
• Molecular Formula: C32H38N2O4
• Molecular Weight: 514.67 g/mol
• Exact Mass: 514.28
• IUPAC Name: 6-[2-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-2,3,5,9-tetramethylfuro[3,2-g]chromen-7-one
• SMILES: Cc1oc2c(C)c3oc(=O)c(CC(=O)N4CCCC5=C[C@H]6C[C@H](CN7CCCC[C@H]67)[C@@H]54)c(C)c3cc2c1C
• InChI: InChI=1S/C32H38N2O4/c1-17-20(4)37-30-19(3)31-25(14-24(17)30)18(2)26(32(36)38-31)15-28(35)34-11-7-8-21-12-22-13-23(29(21)34)16-33-10-6-5-9-27(22)33/h12,14,22-23,27,29H,5-11,13,15-16H2,1-4H3/t22-,23+,27+,29+/m0/s1
• InChIKey: PUKGBOVQWWGCRG-OTZAEGHNSA-N
• XLogP: 5.74
• TPSA: 66.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.67
LogP ≤ 5	5.74
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 6-[2-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-2,3,5,9-tetramethylfuro[3,2-g]chromen-7-one?

The IUPAC name of 6-[2-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-2,3,5,9-tetramethylfuro[3,2-g]chromen-7-one (CID 99885297) is 6-[2-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-2,3,5,9-tetramethylfuro[3,2-g]chromen-7-one.

What is the SMILES notation for 6-[2-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-2,3,5,9-tetramethylfuro[3,2-g]chromen-7-one?

The canonical SMILES for 6-[2-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-2,3,5,9-tetramethylfuro[3,2-g]chromen-7-one is Cc1oc2c(C)c3oc(=O)c(CC(=O)N4CCCC5=C[C@H]6C[C@H](CN7CCCC[C@H]67)[C@@H]54)c(C)c3cc2c1C.

What is the InChIKey of 6-[2-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-2,3,5,9-tetramethylfuro[3,2-g]chromen-7-one?

The InChIKey is PUKGBOVQWWGCRG-OTZAEGHNSA-N. The full InChI is InChI=1S/C32H38N2O4/c1-17-20(4)37-30-19(3)31-25(14-24(17)30)18(2)26(32(36)38-31)15-28(35)34-11-7-8-21-12-22-13-23(29(21)34)16-33-10-6-5-9-27(22)33/h12,14,22-23,27,29H,5-11,13,15-16H2,1-4H3/t22-,23+,27+,29+/m0/s1.

What are the key properties of 6-[2-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-2,3,5,9-tetramethylfuro[3,2-g]chromen-7-one?

6-[2-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-2,3,5,9-tetramethylfuro[3,2-g]chromen-7-one has a molecular weight of 514.67 g/mol, XLogP of 5.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-2,3,5,9-tetramethylfuro[3,2-g]chromen-7-one is sourced from PubChem (CID 99885297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).