[(1S,9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(1-propan-2-ylindol-6-yl)methanone

C27H35N3O — CID 110206536

About [(1S,9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(1-propan-2-ylindol-6-yl)methanone

[(1S,9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(1-propan-2-ylindol-6-yl)methanone (PubChem CID 110206536) has the molecular formula C27H35N3O and a molecular weight of 417.60 g/mol. Its IUPAC name is [(1S,9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(1-propan-2-ylindol-6-yl)methanone.

Molecular Properties

• Compound Name: [(1S,9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(1-propan-2-ylindol-6-yl)methanone
• PubChem CID: 110206536
• Molecular Formula: C27H35N3O
• Molecular Weight: 417.60 g/mol
• Exact Mass: 417.28
• IUPAC Name: [(1S,9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(1-propan-2-ylindol-6-yl)methanone
• SMILES: CC(C)n1ccc2ccc(C(=O)N3CCCC4=C[C@H]5C[C@@H](CN6CCCCC56)C43)cc21
• InChI: InChI=1S/C27H35N3O/c1-18(2)29-13-10-19-8-9-21(16-25(19)29)27(31)30-12-5-6-20-14-22-15-23(26(20)30)17-28-11-4-3-7-24(22)28/h8-10,13-14,16,18,22-24,26H,3-7,11-12,15,17H2,1-2H3/t22-,23-,24?,26?/m0/s1
• InChIKey: IFQVDHKHKVDYQC-IGMCUGRASA-N
• XLogP: 5.26
• TPSA: 28.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.60
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(1-propan-2-ylindol-6-yl)methanone?

The IUPAC name of [(1S,9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(1-propan-2-ylindol-6-yl)methanone (CID 110206536) is [(1S,9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(1-propan-2-ylindol-6-yl)methanone.

What is the SMILES notation for [(1S,9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(1-propan-2-ylindol-6-yl)methanone?

The canonical SMILES for [(1S,9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(1-propan-2-ylindol-6-yl)methanone is CC(C)n1ccc2ccc(C(=O)N3CCCC4=C[C@H]5C[C@@H](CN6CCCCC56)C43)cc21.

What is the InChIKey of [(1S,9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(1-propan-2-ylindol-6-yl)methanone?

The InChIKey is IFQVDHKHKVDYQC-IGMCUGRASA-N. The full InChI is InChI=1S/C27H35N3O/c1-18(2)29-13-10-19-8-9-21(16-25(19)29)27(31)30-12-5-6-20-14-22-15-23(26(20)30)17-28-11-4-3-7-24(22)28/h8-10,13-14,16,18,22-24,26H,3-7,11-12,15,17H2,1-2H3/t22-,23-,24?,26?/m0/s1.

What are the key properties of [(1S,9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(1-propan-2-ylindol-6-yl)methanone?

[(1S,9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(1-propan-2-ylindol-6-yl)methanone has a molecular weight of 417.60 g/mol, XLogP of 5.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(1-propan-2-ylindol-6-yl)methanone is sourced from PubChem (CID 110206536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).