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

C23H25N7O2 — CID 11362459

IUPAC4-[4-[2-(2-nitrophenyl)ethyl]piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile
SMILESN#Cc1c2n(c3c(N4CCN(CCc5ccccc5[N+](=O)[O-])CC4)ncnc13)CCCC2
InChIInChI=1S/C23H25N7O2/c24-15-18-20-7-3-4-9-29(20)22-21(18)25-16-26-23(22)28-13-11-27(12-14-28)10-8-17-5-1-2-6-19(17)30(31)32/h1-2,5-6,16H,3-4,7-14H2
InChIKeyUSKQGKRNBFGHEJ-UHFFFAOYSA-N
MW431.50 g/mol
LogP2.91
Rot. Bonds5

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

4-[4-[2-(2-nitrophenyl)ethyl]piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile (PubChem CID 11362459) has the molecular formula C23H25N7O2 and a molecular weight of 431.50 g/mol. Its IUPAC name is 4-[4-[2-(2-nitrophenyl)ethyl]piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile.

Molecular Properties

Compound Name4-[4-[2-(2-nitrophenyl)ethyl]piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile
PubChem CID11362459
Molecular FormulaC23H25N7O2
Molecular Weight431.50 g/mol
Exact Mass431.21
IUPAC Name4-[4-[2-(2-nitrophenyl)ethyl]piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile
SMILESN#Cc1c2n(c3c(N4CCN(CCc5ccccc5[N+](=O)[O-])CC4)ncnc13)CCCC2
InChIInChI=1S/C23H25N7O2/c24-15-18-20-7-3-4-9-29(20)22-21(18)25-16-26-23(22)28-13-11-27(12-14-28)10-8-17-5-1-2-6-19(17)30(31)32/h1-2,5-6,16H,3-4,7-14H2
InChIKeyUSKQGKRNBFGHEJ-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(2-nitrophenyl)ethyl]piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile?
The IUPAC name of 4-[4-[2-(2-nitrophenyl)ethyl]piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile (CID 11362459) is 4-[4-[2-(2-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-(2-nitrophenyl)ethyl]piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile?
The canonical SMILES for 4-[4-[2-(2-nitrophenyl)ethyl]piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile is N#Cc1c2n(c3c(N4CCN(CCc5ccccc5[N+](=O)[O-])CC4)ncnc13)CCCC2.
What is the InChIKey of 4-[4-[2-(2-nitrophenyl)ethyl]piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile?
The InChIKey is USKQGKRNBFGHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O2/c24-15-18-20-7-3-4-9-29(20)22-21(18)25-16-26-23(22)28-13-11-27(12-14-28)10-8-17-5-1-2-6-19(17)30(31)32/h1-2,5-6,16H,3-4,7-14H2.
What are the key properties of 4-[4-[2-(2-nitrophenyl)ethyl]piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile?
4-[4-[2-(2-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-(2-nitrophenyl)ethyl]piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile is sourced from PubChem (CID 11362459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).