2-[4-[3-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)propyl]piperazin-1-yl]benzonitrile

C21H27N5O2 — CID 10547885

About 2-[4-[3-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)propyl]piperazin-1-yl]benzonitrile

2-[4-[3-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)propyl]piperazin-1-yl]benzonitrile (PubChem CID 10547885) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 2-[4-[3-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)propyl]piperazin-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[4-[3-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)propyl]piperazin-1-yl]benzonitrile
• PubChem CID: 10547885
• Molecular Formula: C21H27N5O2
• Molecular Weight: 381.48 g/mol
• Exact Mass: 381.22
• IUPAC Name: 2-[4-[3-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)propyl]piperazin-1-yl]benzonitrile
• SMILES: N#Cc1ccccc1N1CCN(CCCN2C(=O)C3CCCCN3C2=O)CC1
• InChI: InChI=1S/C21H27N5O2/c22-16-17-6-1-2-7-18(17)24-14-12-23(13-15-24)9-5-11-26-20(27)19-8-3-4-10-25(19)21(26)28/h1-2,6-7,19H,3-5,8-15H2
• InChIKey: YVFNJZZFQCCZJD-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 70.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.48
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)propyl]piperazin-1-yl]benzonitrile?

The IUPAC name of 2-[4-[3-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)propyl]piperazin-1-yl]benzonitrile (CID 10547885) is 2-[4-[3-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)propyl]piperazin-1-yl]benzonitrile.

What is the SMILES notation for 2-[4-[3-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)propyl]piperazin-1-yl]benzonitrile?

The canonical SMILES for 2-[4-[3-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)propyl]piperazin-1-yl]benzonitrile is N#Cc1ccccc1N1CCN(CCCN2C(=O)C3CCCCN3C2=O)CC1.

What is the InChIKey of 2-[4-[3-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)propyl]piperazin-1-yl]benzonitrile?

The InChIKey is YVFNJZZFQCCZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c22-16-17-6-1-2-7-18(17)24-14-12-23(13-15-24)9-5-11-26-20(27)19-8-3-4-10-25(19)21(26)28/h1-2,6-7,19H,3-5,8-15H2.

What are the key properties of 2-[4-[3-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)propyl]piperazin-1-yl]benzonitrile?

2-[4-[3-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)propyl]piperazin-1-yl]benzonitrile has a molecular weight of 381.48 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)propyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 10547885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).