3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-methyl-5-[2-oxo-3-(oxolan-3-yl)propyl]benzonitrile

C27H37N3O3 — CID 158917031

About 3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-methyl-5-[2-oxo-3-(oxolan-3-yl)propyl]benzonitrile

3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-methyl-5-[2-oxo-3-(oxolan-3-yl)propyl]benzonitrile (PubChem CID 158917031) has the molecular formula C27H37N3O3 and a molecular weight of 451.61 g/mol. Its IUPAC name is 3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-methyl-5-[2-oxo-3-(oxolan-3-yl)propyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-methyl-5-[2-oxo-3-(oxolan-3-yl)propyl]benzonitrile
• PubChem CID: 158917031
• Molecular Formula: C27H37N3O3
• Molecular Weight: 451.61 g/mol
• Exact Mass: 451.28
• IUPAC Name: 3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-methyl-5-[2-oxo-3-(oxolan-3-yl)propyl]benzonitrile
• SMILES: Cc1c(CC(=O)CC2CCOC2)cc(C#N)cc1CN1CCN(C(=O)C2CCCC2)[C@@H](C)C1
• InChI: InChI=1S/C27H37N3O3/c1-19-16-29(8-9-30(19)27(32)23-5-3-4-6-23)17-25-12-22(15-28)11-24(20(25)2)14-26(31)13-21-7-10-33-18-21/h11-12,19,21,23H,3-10,13-14,16-18H2,1-2H3/t19-,21?/m0/s1
• InChIKey: JHIVPRWZZPLWPV-ZQRQZVKFSA-N
• XLogP: 3.63
• TPSA: 73.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.61
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-methyl-5-[2-oxo-3-(oxolan-3-yl)propyl]benzonitrile?

The IUPAC name of 3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-methyl-5-[2-oxo-3-(oxolan-3-yl)propyl]benzonitrile (CID 158917031) is 3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-methyl-5-[2-oxo-3-(oxolan-3-yl)propyl]benzonitrile.

What is the SMILES notation for 3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-methyl-5-[2-oxo-3-(oxolan-3-yl)propyl]benzonitrile?

The canonical SMILES for 3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-methyl-5-[2-oxo-3-(oxolan-3-yl)propyl]benzonitrile is Cc1c(CC(=O)CC2CCOC2)cc(C#N)cc1CN1CCN(C(=O)C2CCCC2)[C@@H](C)C1.

What is the InChIKey of 3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-methyl-5-[2-oxo-3-(oxolan-3-yl)propyl]benzonitrile?

The InChIKey is JHIVPRWZZPLWPV-ZQRQZVKFSA-N. The full InChI is InChI=1S/C27H37N3O3/c1-19-16-29(8-9-30(19)27(32)23-5-3-4-6-23)17-25-12-22(15-28)11-24(20(25)2)14-26(31)13-21-7-10-33-18-21/h11-12,19,21,23H,3-10,13-14,16-18H2,1-2H3/t19-,21?/m0/s1.

What are the key properties of 3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-methyl-5-[2-oxo-3-(oxolan-3-yl)propyl]benzonitrile?

3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-methyl-5-[2-oxo-3-(oxolan-3-yl)propyl]benzonitrile has a molecular weight of 451.61 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-methyl-5-[2-oxo-3-(oxolan-3-yl)propyl]benzonitrile is sourced from PubChem (CID 158917031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).