1-[14-[4-(2-hydroxyethyl)piperidine-1-carbonyl]-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone

C30H42N4O3 — CID 110069553

About 1-[14-[4-(2-hydroxyethyl)piperidine-1-carbonyl]-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone

1-[14-[4-(2-hydroxyethyl)piperidine-1-carbonyl]-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone (PubChem CID 110069553) has the molecular formula C30H42N4O3 and a molecular weight of 506.69 g/mol. Its IUPAC name is 1-[14-[4-(2-hydroxyethyl)piperidine-1-carbonyl]-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[14-[4-(2-hydroxyethyl)piperidine-1-carbonyl]-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone
• PubChem CID: 110069553
• Molecular Formula: C30H42N4O3
• Molecular Weight: 506.69 g/mol
• Exact Mass: 506.33
• IUPAC Name: 1-[14-[4-(2-hydroxyethyl)piperidine-1-carbonyl]-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone
• SMILES: CC(=O)N1CCCCCCCN(Cc2cccnc2)Cc2cc(C(=O)N3CCC(CCO)CC3)ccc21
• InChI: InChI=1S/C30H42N4O3/c1-24(36)34-16-6-4-2-3-5-15-32(22-26-8-7-14-31-21-26)23-28-20-27(9-10-29(28)34)30(37)33-17-11-25(12-18-33)13-19-35/h7-10,14,20-21,25,35H,2-6,11-13,15-19,22-23H2,1H3
• InChIKey: NRGBTYGLJUIMPX-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 76.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.69
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[14-[4-(2-hydroxyethyl)piperidine-1-carbonyl]-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone?

The IUPAC name of 1-[14-[4-(2-hydroxyethyl)piperidine-1-carbonyl]-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone (CID 110069553) is 1-[14-[4-(2-hydroxyethyl)piperidine-1-carbonyl]-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone.

What is the SMILES notation for 1-[14-[4-(2-hydroxyethyl)piperidine-1-carbonyl]-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone?

The canonical SMILES for 1-[14-[4-(2-hydroxyethyl)piperidine-1-carbonyl]-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone is CC(=O)N1CCCCCCCN(Cc2cccnc2)Cc2cc(C(=O)N3CCC(CCO)CC3)ccc21.

What is the InChIKey of 1-[14-[4-(2-hydroxyethyl)piperidine-1-carbonyl]-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone?

The InChIKey is NRGBTYGLJUIMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O3/c1-24(36)34-16-6-4-2-3-5-15-32(22-26-8-7-14-31-21-26)23-28-20-27(9-10-29(28)34)30(37)33-17-11-25(12-18-33)13-19-35/h7-10,14,20-21,25,35H,2-6,11-13,15-19,22-23H2,1H3.

What are the key properties of 1-[14-[4-(2-hydroxyethyl)piperidine-1-carbonyl]-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone?

1-[14-[4-(2-hydroxyethyl)piperidine-1-carbonyl]-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone has a molecular weight of 506.69 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[14-[4-(2-hydroxyethyl)piperidine-1-carbonyl]-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone is sourced from PubChem (CID 110069553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).