5-[8-(4-chlorophenyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzonitrile

C30H27ClN6O2 — CID 134438118

IUPAC5-[8-(4-chlorophenyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzonitrile
SMILESCn1c(=O)n(-c2ccc(N3CCN(CCO)CC3)c(C#N)c2)c2c3cc(-c4ccc(Cl)cc4)ccc3ncc21
InChIInChI=1S/C30H27ClN6O2/c1-34-28-19-33-26-8-4-21(20-2-5-23(31)6-3-20)17-25(26)29(28)37(30(34)39)24-7-9-27(22(16-24)18-32)36-12-10-35(11-13-36)14-15-38/h2-9,16-17,19,38H,10-15H2,1H3
InChIKeyDWMHMVLXTKGCLV-UHFFFAOYSA-N
MW539.04 g/mol
LogP4.18
Rot. Bonds5

About 5-[8-(4-chlorophenyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzonitrile

5-[8-(4-chlorophenyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzonitrile (PubChem CID 134438118) has the molecular formula C30H27ClN6O2 and a molecular weight of 539.04 g/mol. Its IUPAC name is 5-[8-(4-chlorophenyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name5-[8-(4-chlorophenyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzonitrile
PubChem CID134438118
Molecular FormulaC30H27ClN6O2
Molecular Weight539.04 g/mol
Exact Mass538.19
IUPAC Name5-[8-(4-chlorophenyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzonitrile
SMILESCn1c(=O)n(-c2ccc(N3CCN(CCO)CC3)c(C#N)c2)c2c3cc(-c4ccc(Cl)cc4)ccc3ncc21
InChIInChI=1S/C30H27ClN6O2/c1-34-28-19-33-26-8-4-21(20-2-5-23(31)6-3-20)17-25(26)29(28)37(30(34)39)24-7-9-27(22(16-24)18-32)36-12-10-35(11-13-36)14-15-38/h2-9,16-17,19,38H,10-15H2,1H3
InChIKeyDWMHMVLXTKGCLV-UHFFFAOYSA-N
XLogP4.18
TPSA90.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.04
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[8-(4-chlorophenyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 5-[8-(4-chlorophenyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzonitrile (CID 134438118) is 5-[8-(4-chlorophenyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 5-[8-(4-chlorophenyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 5-[8-(4-chlorophenyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzonitrile is Cn1c(=O)n(-c2ccc(N3CCN(CCO)CC3)c(C#N)c2)c2c3cc(-c4ccc(Cl)cc4)ccc3ncc21.
What is the InChIKey of 5-[8-(4-chlorophenyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzonitrile?
The InChIKey is DWMHMVLXTKGCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN6O2/c1-34-28-19-33-26-8-4-21(20-2-5-23(31)6-3-20)17-25(26)29(28)37(30(34)39)24-7-9-27(22(16-24)18-32)36-12-10-35(11-13-36)14-15-38/h2-9,16-17,19,38H,10-15H2,1H3.
What are the key properties of 5-[8-(4-chlorophenyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzonitrile?
5-[8-(4-chlorophenyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzonitrile has a molecular weight of 539.04 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-(4-chlorophenyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 134438118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).