1-[10-(2-methylpropyl)-14-pyridin-4-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone

C25H35N3O — CID 110075613

About 1-[10-(2-methylpropyl)-14-pyridin-4-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone

1-[10-(2-methylpropyl)-14-pyridin-4-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone (PubChem CID 110075613) has the molecular formula C25H35N3O and a molecular weight of 393.58 g/mol. Its IUPAC name is 1-[10-(2-methylpropyl)-14-pyridin-4-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[10-(2-methylpropyl)-14-pyridin-4-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone
• PubChem CID: 110075613
• Molecular Formula: C25H35N3O
• Molecular Weight: 393.58 g/mol
• Exact Mass: 393.28
• IUPAC Name: 1-[10-(2-methylpropyl)-14-pyridin-4-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone
• SMILES: CC(=O)N1CCCCCCCN(CC(C)C)Cc2cc(-c3ccncc3)ccc21
• InChI: InChI=1S/C25H35N3O/c1-20(2)18-27-15-7-5-4-6-8-16-28(21(3)29)25-10-9-23(17-24(25)19-27)22-11-13-26-14-12-22/h9-14,17,20H,4-8,15-16,18-19H2,1-3H3
• InChIKey: VMHUEPCSJIDLGS-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 36.44 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	393.58
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[10-(2-methylpropyl)-14-pyridin-4-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone?

The IUPAC name of 1-[10-(2-methylpropyl)-14-pyridin-4-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone (CID 110075613) is 1-[10-(2-methylpropyl)-14-pyridin-4-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone.

What is the SMILES notation for 1-[10-(2-methylpropyl)-14-pyridin-4-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone?

The canonical SMILES for 1-[10-(2-methylpropyl)-14-pyridin-4-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone is CC(=O)N1CCCCCCCN(CC(C)C)Cc2cc(-c3ccncc3)ccc21.

What is the InChIKey of 1-[10-(2-methylpropyl)-14-pyridin-4-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone?

The InChIKey is VMHUEPCSJIDLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O/c1-20(2)18-27-15-7-5-4-6-8-16-28(21(3)29)25-10-9-23(17-24(25)19-27)22-11-13-26-14-12-22/h9-14,17,20H,4-8,15-16,18-19H2,1-3H3.

What are the key properties of 1-[10-(2-methylpropyl)-14-pyridin-4-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone?

1-[10-(2-methylpropyl)-14-pyridin-4-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone has a molecular weight of 393.58 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[10-(2-methylpropyl)-14-pyridin-4-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone is sourced from PubChem (CID 110075613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).