6-cyclopropyl-5-(2-ethenyl-1,2-dihydroquinolin-5-yl)-2-[4-(3-hydroxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile

C28H31N5O2 — CID 135292293

About 6-cyclopropyl-5-(2-ethenyl-1,2-dihydroquinolin-5-yl)-2-[4-(3-hydroxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile

6-cyclopropyl-5-(2-ethenyl-1,2-dihydroquinolin-5-yl)-2-[4-(3-hydroxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 135292293) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 6-cyclopropyl-5-(2-ethenyl-1,2-dihydroquinolin-5-yl)-2-[4-(3-hydroxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-cyclopropyl-5-(2-ethenyl-1,2-dihydroquinolin-5-yl)-2-[4-(3-hydroxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 135292293
• Molecular Formula: C28H31N5O2
• Molecular Weight: 469.59 g/mol
• Exact Mass: 469.25
• IUPAC Name: 6-cyclopropyl-5-(2-ethenyl-1,2-dihydroquinolin-5-yl)-2-[4-(3-hydroxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
• SMILES: C=CC1C=Cc2c(cccc2-c2cc(C#N)c(N3CCN(C(=O)CCO)C(C)C3)nc2C2CC2)N1
• InChI: InChI=1S/C28H31N5O2/c1-3-21-9-10-23-22(5-4-6-25(23)30-21)24-15-20(16-29)28(31-27(24)19-7-8-19)32-12-13-33(18(2)17-32)26(35)11-14-34/h3-6,9-10,15,18-19,21,30,34H,1,7-8,11-14,17H2,2H3
• InChIKey: CIHCIFQHLSMBLG-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 92.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.59
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-5-(2-ethenyl-1,2-dihydroquinolin-5-yl)-2-[4-(3-hydroxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?

The IUPAC name of 6-cyclopropyl-5-(2-ethenyl-1,2-dihydroquinolin-5-yl)-2-[4-(3-hydroxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile (CID 135292293) is 6-cyclopropyl-5-(2-ethenyl-1,2-dihydroquinolin-5-yl)-2-[4-(3-hydroxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-cyclopropyl-5-(2-ethenyl-1,2-dihydroquinolin-5-yl)-2-[4-(3-hydroxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?

The canonical SMILES for 6-cyclopropyl-5-(2-ethenyl-1,2-dihydroquinolin-5-yl)-2-[4-(3-hydroxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile is C=CC1C=Cc2c(cccc2-c2cc(C#N)c(N3CCN(C(=O)CCO)C(C)C3)nc2C2CC2)N1.

What is the InChIKey of 6-cyclopropyl-5-(2-ethenyl-1,2-dihydroquinolin-5-yl)-2-[4-(3-hydroxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?

The InChIKey is CIHCIFQHLSMBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2/c1-3-21-9-10-23-22(5-4-6-25(23)30-21)24-15-20(16-29)28(31-27(24)19-7-8-19)32-12-13-33(18(2)17-32)26(35)11-14-34/h3-6,9-10,15,18-19,21,30,34H,1,7-8,11-14,17H2,2H3.

What are the key properties of 6-cyclopropyl-5-(2-ethenyl-1,2-dihydroquinolin-5-yl)-2-[4-(3-hydroxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?

6-cyclopropyl-5-(2-ethenyl-1,2-dihydroquinolin-5-yl)-2-[4-(3-hydroxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 469.59 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopropyl-5-(2-ethenyl-1,2-dihydroquinolin-5-yl)-2-[4-(3-hydroxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 135292293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).