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

C26H41N3O3 — CID 110070548

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

1-[14-[4-(hydroxymethyl)piperidine-1-carbonyl]-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone (PubChem CID 110070548) has the molecular formula C26H41N3O3 and a molecular weight of 443.63 g/mol. Its IUPAC name is 1-[14-[4-(hydroxymethyl)piperidine-1-carbonyl]-10-propan-2-yl-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-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone
• PubChem CID: 110070548
• Molecular Formula: C26H41N3O3
• Molecular Weight: 443.63 g/mol
• Exact Mass: 443.31
• IUPAC Name: 1-[14-[4-(hydroxymethyl)piperidine-1-carbonyl]-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone
• SMILES: CC(=O)N1CCCCCCCN(C(C)C)Cc2cc(C(=O)N3CCC(CO)CC3)ccc21
• InChI: InChI=1S/C26H41N3O3/c1-20(2)28-13-7-5-4-6-8-14-29(21(3)31)25-10-9-23(17-24(25)18-28)26(32)27-15-11-22(19-30)12-16-27/h9-10,17,20,22,30H,4-8,11-16,18-19H2,1-3H3
• InChIKey: IFRSNMIXLFHXJK-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 64.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.63
LogP ≤ 5	4.06
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-propan-2-yl-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-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone (CID 110070548) is 1-[14-[4-(hydroxymethyl)piperidine-1-carbonyl]-10-propan-2-yl-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-propan-2-yl-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-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone is CC(=O)N1CCCCCCCN(C(C)C)Cc2cc(C(=O)N3CCC(CO)CC3)ccc21.

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

The InChIKey is IFRSNMIXLFHXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N3O3/c1-20(2)28-13-7-5-4-6-8-14-29(21(3)31)25-10-9-23(17-24(25)18-28)26(32)27-15-11-22(19-30)12-16-27/h9-10,17,20,22,30H,4-8,11-16,18-19H2,1-3H3.

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

1-[14-[4-(hydroxymethyl)piperidine-1-carbonyl]-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone has a molecular weight of 443.63 g/mol, XLogP of 4.06, 3 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-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone is sourced from PubChem (CID 110070548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).