3-phenylpropyl 3-cyano-2-(4-methylpiperazin-1-yl)-4-oxoquinolizine-1-carboxylate

C25H26N4O3 — CID 14551521

IUPAC3-phenylpropyl 3-cyano-2-(4-methylpiperazin-1-yl)-4-oxoquinolizine-1-carboxylate
SMILESCN1CCN(c2c(C#N)c(=O)n3ccccc3c2C(=O)OCCCc2ccccc2)CC1
InChIInChI=1S/C25H26N4O3/c1-27-13-15-28(16-14-27)23-20(18-26)24(30)29-12-6-5-11-21(29)22(23)25(31)32-17-7-10-19-8-3-2-4-9-19/h2-6,8-9,11-12H,7,10,13-17H2,1H3
InChIKeyAYFXMMWELUXCOP-UHFFFAOYSA-N
MW430.51 g/mol
LogP2.71
Rot. Bonds6

About 3-phenylpropyl 3-cyano-2-(4-methylpiperazin-1-yl)-4-oxoquinolizine-1-carboxylate

3-phenylpropyl 3-cyano-2-(4-methylpiperazin-1-yl)-4-oxoquinolizine-1-carboxylate (PubChem CID 14551521) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is 3-phenylpropyl 3-cyano-2-(4-methylpiperazin-1-yl)-4-oxoquinolizine-1-carboxylate.

Molecular Properties

Compound Name3-phenylpropyl 3-cyano-2-(4-methylpiperazin-1-yl)-4-oxoquinolizine-1-carboxylate
PubChem CID14551521
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name3-phenylpropyl 3-cyano-2-(4-methylpiperazin-1-yl)-4-oxoquinolizine-1-carboxylate
SMILESCN1CCN(c2c(C#N)c(=O)n3ccccc3c2C(=O)OCCCc2ccccc2)CC1
InChIInChI=1S/C25H26N4O3/c1-27-13-15-28(16-14-27)23-20(18-26)24(30)29-12-6-5-11-21(29)22(23)25(31)32-17-7-10-19-8-3-2-4-9-19/h2-6,8-9,11-12H,7,10,13-17H2,1H3
InChIKeyAYFXMMWELUXCOP-UHFFFAOYSA-N
XLogP2.71
TPSA78.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-phenylpropyl 3-cyano-2-(4-methylpiperazin-1-yl)-4-oxoquinolizine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 3-cyano-2-(4-methylpiperazin-1-yl)-4-oxoquinolizine-1-carboxylate?
The IUPAC name of 3-phenylpropyl 3-cyano-2-(4-methylpiperazin-1-yl)-4-oxoquinolizine-1-carboxylate (CID 14551521) is 3-phenylpropyl 3-cyano-2-(4-methylpiperazin-1-yl)-4-oxoquinolizine-1-carboxylate.
What is the SMILES notation for 3-phenylpropyl 3-cyano-2-(4-methylpiperazin-1-yl)-4-oxoquinolizine-1-carboxylate?
The canonical SMILES for 3-phenylpropyl 3-cyano-2-(4-methylpiperazin-1-yl)-4-oxoquinolizine-1-carboxylate is CN1CCN(c2c(C#N)c(=O)n3ccccc3c2C(=O)OCCCc2ccccc2)CC1.
What is the InChIKey of 3-phenylpropyl 3-cyano-2-(4-methylpiperazin-1-yl)-4-oxoquinolizine-1-carboxylate?
The InChIKey is AYFXMMWELUXCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-27-13-15-28(16-14-27)23-20(18-26)24(30)29-12-6-5-11-21(29)22(23)25(31)32-17-7-10-19-8-3-2-4-9-19/h2-6,8-9,11-12H,7,10,13-17H2,1H3.
What are the key properties of 3-phenylpropyl 3-cyano-2-(4-methylpiperazin-1-yl)-4-oxoquinolizine-1-carboxylate?
3-phenylpropyl 3-cyano-2-(4-methylpiperazin-1-yl)-4-oxoquinolizine-1-carboxylate has a molecular weight of 430.51 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 3-cyano-2-(4-methylpiperazin-1-yl)-4-oxoquinolizine-1-carboxylate is sourced from PubChem (CID 14551521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).