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

C29H42N6O2 — CID 110070613

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

1-[10-(2-methylpropyl)-14-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone (PubChem CID 110070613) has the molecular formula C29H42N6O2 and a molecular weight of 506.70 g/mol. Its IUPAC name is 1-[10-(2-methylpropyl)-14-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[10-(2-methylpropyl)-14-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone
• PubChem CID: 110070613
• Molecular Formula: C29H42N6O2
• Molecular Weight: 506.70 g/mol
• Exact Mass: 506.34
• IUPAC Name: 1-[10-(2-methylpropyl)-14-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-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)N3CCN(c4ncccn4)CC3)ccc21
• InChI: InChI=1S/C29H42N6O2/c1-23(2)21-32-14-7-5-4-6-8-15-35(24(3)36)27-11-10-25(20-26(27)22-32)28(37)33-16-18-34(19-17-33)29-30-12-9-13-31-29/h9-13,20,23H,4-8,14-19,21-22H2,1-3H3
• InChIKey: JIIRJFAAKAZLFL-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 72.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.70
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[10-(2-methylpropyl)-14-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone (CID 110070613) is 1-[10-(2-methylpropyl)-14-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-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-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone?

The canonical SMILES for 1-[10-(2-methylpropyl)-14-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-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)N3CCN(c4ncccn4)CC3)ccc21.

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

The InChIKey is JIIRJFAAKAZLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N6O2/c1-23(2)21-32-14-7-5-4-6-8-15-35(24(3)36)27-11-10-25(20-26(27)22-32)28(37)33-16-18-34(19-17-33)29-30-12-9-13-31-29/h9-13,20,23H,4-8,14-19,21-22H2,1-3H3.

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

1-[10-(2-methylpropyl)-14-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone has a molecular weight of 506.70 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[10-(2-methylpropyl)-14-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone is sourced from PubChem (CID 110070613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).