4-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile

C23H25N7O2 — CID 10094280

IUPAC4-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile
SMILESN#Cc1c2n(c3c(N4CCN(CCc5ccc([N+](=O)[O-])cc5)CC4)ncnc13)CCCC2
InChIInChI=1S/C23H25N7O2/c24-15-19-20-3-1-2-9-29(20)22-21(19)25-16-26-23(22)28-13-11-27(12-14-28)10-8-17-4-6-18(7-5-17)30(31)32/h4-7,16H,1-3,8-14H2
InChIKeyNWDZIFVRECEPHK-UHFFFAOYSA-N
MW431.50 g/mol
LogP2.91
Rot. Bonds5

About 4-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile

4-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile (PubChem CID 10094280) has the molecular formula C23H25N7O2 and a molecular weight of 431.50 g/mol. Its IUPAC name is 4-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile.

Molecular Properties

Compound Name4-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile
PubChem CID10094280
Molecular FormulaC23H25N7O2
Molecular Weight431.50 g/mol
Exact Mass431.21
IUPAC Name4-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile
SMILESN#Cc1c2n(c3c(N4CCN(CCc5ccc([N+](=O)[O-])cc5)CC4)ncnc13)CCCC2
InChIInChI=1S/C23H25N7O2/c24-15-19-20-3-1-2-9-29(20)22-21(19)25-16-26-23(22)28-13-11-27(12-14-28)10-8-17-4-6-18(7-5-17)30(31)32/h4-7,16H,1-3,8-14H2
InChIKeyNWDZIFVRECEPHK-UHFFFAOYSA-N
XLogP2.91
TPSA104.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile 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 4-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile?
The IUPAC name of 4-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile (CID 10094280) is 4-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile.
What is the SMILES notation for 4-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile?
The canonical SMILES for 4-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile is N#Cc1c2n(c3c(N4CCN(CCc5ccc([N+](=O)[O-])cc5)CC4)ncnc13)CCCC2.
What is the InChIKey of 4-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile?
The InChIKey is NWDZIFVRECEPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O2/c24-15-19-20-3-1-2-9-29(20)22-21(19)25-16-26-23(22)28-13-11-27(12-14-28)10-8-17-4-6-18(7-5-17)30(31)32/h4-7,16H,1-3,8-14H2.
What are the key properties of 4-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile?
4-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile has a molecular weight of 431.50 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile is sourced from PubChem (CID 10094280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).