4-[4-cyclopropyl-3-[4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-oxopiperazin-1-yl]quinolin-8-yl]benzonitrile

C31H29N5O2 — CID 118407233

About 4-[4-cyclopropyl-3-[4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-oxopiperazin-1-yl]quinolin-8-yl]benzonitrile

4-[4-cyclopropyl-3-[4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-oxopiperazin-1-yl]quinolin-8-yl]benzonitrile (PubChem CID 118407233) has the molecular formula C31H29N5O2 and a molecular weight of 503.61 g/mol. Its IUPAC name is 4-[4-cyclopropyl-3-[4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-oxopiperazin-1-yl]quinolin-8-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-cyclopropyl-3-[4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-oxopiperazin-1-yl]quinolin-8-yl]benzonitrile
• PubChem CID: 118407233
• Molecular Formula: C31H29N5O2
• Molecular Weight: 503.61 g/mol
• Exact Mass: 503.23
• IUPAC Name: 4-[4-cyclopropyl-3-[4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-oxopiperazin-1-yl]quinolin-8-yl]benzonitrile
• SMILES: CC(C)(O)c1ccc(N2CCN(c3cnc4c(-c5ccc(C#N)cc5)cccc4c3C3CC3)C(=O)C2)nc1
• InChI: InChI=1S/C31H29N5O2/c1-31(2,38)23-12-13-27(33-17-23)35-14-15-36(28(37)19-35)26-18-34-30-24(21-8-6-20(16-32)7-9-21)4-3-5-25(30)29(26)22-10-11-22/h3-9,12-13,17-18,22,38H,10-11,14-15,19H2,1-2H3
• InChIKey: DKNVWXCWMXSHJQ-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 93.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.61
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-cyclopropyl-3-[4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-oxopiperazin-1-yl]quinolin-8-yl]benzonitrile?

The IUPAC name of 4-[4-cyclopropyl-3-[4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-oxopiperazin-1-yl]quinolin-8-yl]benzonitrile (CID 118407233) is 4-[4-cyclopropyl-3-[4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-oxopiperazin-1-yl]quinolin-8-yl]benzonitrile.

What is the SMILES notation for 4-[4-cyclopropyl-3-[4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-oxopiperazin-1-yl]quinolin-8-yl]benzonitrile?

The canonical SMILES for 4-[4-cyclopropyl-3-[4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-oxopiperazin-1-yl]quinolin-8-yl]benzonitrile is CC(C)(O)c1ccc(N2CCN(c3cnc4c(-c5ccc(C#N)cc5)cccc4c3C3CC3)C(=O)C2)nc1.

What is the InChIKey of 4-[4-cyclopropyl-3-[4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-oxopiperazin-1-yl]quinolin-8-yl]benzonitrile?

The InChIKey is DKNVWXCWMXSHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O2/c1-31(2,38)23-12-13-27(33-17-23)35-14-15-36(28(37)19-35)26-18-34-30-24(21-8-6-20(16-32)7-9-21)4-3-5-25(30)29(26)22-10-11-22/h3-9,12-13,17-18,22,38H,10-11,14-15,19H2,1-2H3.

What are the key properties of 4-[4-cyclopropyl-3-[4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-oxopiperazin-1-yl]quinolin-8-yl]benzonitrile?

4-[4-cyclopropyl-3-[4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-oxopiperazin-1-yl]quinolin-8-yl]benzonitrile has a molecular weight of 503.61 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-cyclopropyl-3-[4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-oxopiperazin-1-yl]quinolin-8-yl]benzonitrile is sourced from PubChem (CID 118407233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).