5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl-(4-hexyl-1-bicyclo[2.2.2]octanyl)methanone

C27H35N3O — CID 146606652

About 5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl-(4-hexyl-1-bicyclo[2.2.2]octanyl)methanone

5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl-(4-hexyl-1-bicyclo[2.2.2]octanyl)methanone (PubChem CID 146606652) has the molecular formula C27H35N3O and a molecular weight of 417.60 g/mol. Its IUPAC name is 5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl-(4-hexyl-1-bicyclo[2.2.2]octanyl)methanone.

Molecular Properties

• Compound Name: 5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl-(4-hexyl-1-bicyclo[2.2.2]octanyl)methanone
• PubChem CID: 146606652
• Molecular Formula: C27H35N3O
• Molecular Weight: 417.60 g/mol
• Exact Mass: 417.28
• IUPAC Name: 5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl-(4-hexyl-1-bicyclo[2.2.2]octanyl)methanone
• SMILES: CCCCCCC12CCC(C(=O)N3Cc4cccnc4Nc4ccccc43)(CC1)CC2
• InChI: InChI=1S/C27H35N3O/c1-2-3-4-7-12-26-13-16-27(17-14-26,18-15-26)25(31)30-20-21-9-8-19-28-24(21)29-22-10-5-6-11-23(22)30/h5-6,8-11,19H,2-4,7,12-18,20H2,1H3,(H,28,29)
• InChIKey: RKQYPLGOFVCWIC-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 45.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.60
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl-(4-hexyl-1-bicyclo[2.2.2]octanyl)methanone?

The IUPAC name of 5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl-(4-hexyl-1-bicyclo[2.2.2]octanyl)methanone (CID 146606652) is 5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl-(4-hexyl-1-bicyclo[2.2.2]octanyl)methanone.

What is the SMILES notation for 5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl-(4-hexyl-1-bicyclo[2.2.2]octanyl)methanone?

The canonical SMILES for 5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl-(4-hexyl-1-bicyclo[2.2.2]octanyl)methanone is CCCCCCC12CCC(C(=O)N3Cc4cccnc4Nc4ccccc43)(CC1)CC2.

What is the InChIKey of 5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl-(4-hexyl-1-bicyclo[2.2.2]octanyl)methanone?

The InChIKey is RKQYPLGOFVCWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O/c1-2-3-4-7-12-26-13-16-27(17-14-26,18-15-26)25(31)30-20-21-9-8-19-28-24(21)29-22-10-5-6-11-23(22)30/h5-6,8-11,19H,2-4,7,12-18,20H2,1H3,(H,28,29).

What are the key properties of 5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl-(4-hexyl-1-bicyclo[2.2.2]octanyl)methanone?

5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl-(4-hexyl-1-bicyclo[2.2.2]octanyl)methanone has a molecular weight of 417.60 g/mol, XLogP of 6.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl-(4-hexyl-1-bicyclo[2.2.2]octanyl)methanone is sourced from PubChem (CID 146606652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).