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

C27H43N3O3 — CID 155992468

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

1-[14-[4-(hydroxymethyl)piperidine-1-carbonyl]-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone (PubChem CID 155992468) has the molecular formula C27H43N3O3 and a molecular weight of 457.66 g/mol. Its IUPAC name is 1-[14-[4-(hydroxymethyl)piperidine-1-carbonyl]-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[14-[4-(hydroxymethyl)piperidine-1-carbonyl]-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone
• PubChem CID: 155992468
• Molecular Formula: C27H43N3O3
• Molecular Weight: 457.66 g/mol
• Exact Mass: 457.33
• IUPAC Name: 1-[14-[4-(hydroxymethyl)piperidine-1-carbonyl]-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone
• SMILES: CC(=O)N1CCCCCCCN(CC(C)C)Cc2cc(C(=O)N3CCC(CO)CC3)ccc21
• InChI: InChI=1S/C27H43N3O3/c1-21(2)18-28-13-7-5-4-6-8-14-30(22(3)32)26-10-9-24(17-25(26)19-28)27(33)29-15-11-23(20-31)12-16-29/h9-10,17,21,23,31H,4-8,11-16,18-20H2,1-3H3
• InChIKey: AEJQVNLHYDDSOW-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 64.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.66
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[14-[4-(hydroxymethyl)piperidine-1-carbonyl]-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone (CID 155992468) is 1-[14-[4-(hydroxymethyl)piperidine-1-carbonyl]-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone.

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

The canonical SMILES for 1-[14-[4-(hydroxymethyl)piperidine-1-carbonyl]-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone is CC(=O)N1CCCCCCCN(CC(C)C)Cc2cc(C(=O)N3CCC(CO)CC3)ccc21.

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

The InChIKey is AEJQVNLHYDDSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N3O3/c1-21(2)18-28-13-7-5-4-6-8-14-30(22(3)32)26-10-9-24(17-25(26)19-28)27(33)29-15-11-23(20-31)12-16-29/h9-10,17,21,23,31H,4-8,11-16,18-20H2,1-3H3.

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

1-[14-[4-(hydroxymethyl)piperidine-1-carbonyl]-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone has a molecular weight of 457.66 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[14-[4-(hydroxymethyl)piperidine-1-carbonyl]-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone is sourced from PubChem (CID 155992468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).