2-[2-(4-methylphenyl)-3-[(4-prop-1-en-2-ylpiperazin-1-yl)methyl]imidazo[1,2-a]pyridin-6-yl]cyclohexa-1,3-diene-1-carbonitrile

C29H31N5 — CID 144747984

IUPAC2-[2-(4-methylphenyl)-3-[(4-prop-1-en-2-ylpiperazin-1-yl)methyl]imidazo[1,2-a]pyridin-6-yl]cyclohexa-1,3-diene-1-carbonitrile
SMILESC=C(C)N1CCN(Cc2c(-c3ccc(C)cc3)nc3ccc(C4=C(C#N)CCC=C4)cn23)CC1
InChIInChI=1S/C29H31N5/c1-21(2)33-16-14-32(15-17-33)20-27-29(23-10-8-22(3)9-11-23)31-28-13-12-25(19-34(27)28)26-7-5-4-6-24(26)18-30/h5,7-13,19H,1,4,6,14-17,20H2,2-3H3
InChIKeyWZYOJEOHTLFSFN-UHFFFAOYSA-N
MW449.60 g/mol
LogP5.59
Rot. Bonds5

About 2-[2-(4-methylphenyl)-3-[(4-prop-1-en-2-ylpiperazin-1-yl)methyl]imidazo[1,2-a]pyridin-6-yl]cyclohexa-1,3-diene-1-carbonitrile

2-[2-(4-methylphenyl)-3-[(4-prop-1-en-2-ylpiperazin-1-yl)methyl]imidazo[1,2-a]pyridin-6-yl]cyclohexa-1,3-diene-1-carbonitrile (PubChem CID 144747984) has the molecular formula C29H31N5 and a molecular weight of 449.60 g/mol. Its IUPAC name is 2-[2-(4-methylphenyl)-3-[(4-prop-1-en-2-ylpiperazin-1-yl)methyl]imidazo[1,2-a]pyridin-6-yl]cyclohexa-1,3-diene-1-carbonitrile.

Molecular Properties

Compound Name2-[2-(4-methylphenyl)-3-[(4-prop-1-en-2-ylpiperazin-1-yl)methyl]imidazo[1,2-a]pyridin-6-yl]cyclohexa-1,3-diene-1-carbonitrile
PubChem CID144747984
Molecular FormulaC29H31N5
Molecular Weight449.60 g/mol
Exact Mass449.26
IUPAC Name2-[2-(4-methylphenyl)-3-[(4-prop-1-en-2-ylpiperazin-1-yl)methyl]imidazo[1,2-a]pyridin-6-yl]cyclohexa-1,3-diene-1-carbonitrile
SMILESC=C(C)N1CCN(Cc2c(-c3ccc(C)cc3)nc3ccc(C4=C(C#N)CCC=C4)cn23)CC1
InChIInChI=1S/C29H31N5/c1-21(2)33-16-14-32(15-17-33)20-27-29(23-10-8-22(3)9-11-23)31-28-13-12-25(19-34(27)28)26-7-5-4-6-24(26)18-30/h5,7-13,19H,1,4,6,14-17,20H2,2-3H3
InChIKeyWZYOJEOHTLFSFN-UHFFFAOYSA-N
XLogP5.59
TPSA47.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.60
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-cyclohexa-1,5-dien-1-yl-2-(4-methylphenyl)-3-[(4-methylpiperazin-1-yl)methyl]imidazo[1,2-a]pyridine
CID 144747931
6-cyclohexa-1,5-dien-1-yl-2-(4-methylphenyl)-3-[(4-prop-2-enylpiperazin-1-yl)methyl]imidazo[1,2-a]pyridine
CID 144748059
1-[4-[[6-(4-acetylphenyl)-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-3-methylbutan-1-one
CID 83272328
4-[2-(4-methylphenyl)-3-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]ethyl]imidazo[1,2-a]pyridin-6-yl]benzonitrile
CID 90312430
2-(4-methylphenyl)-3-(piperidin-1-ylmethyl)imidazo[1,2-a]pyridin-6-amine
CID 165344231
1-[4-[2-(4-methylphenyl)-3-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]imidazo[1,2-a]pyridin-6-yl]phenyl]ethanone
CID 83272329
4-[4-[[2-(4-chlorophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazine-1-carbonyl]benzonitrile
CID 121309937
1-[4-[[6-(2,5-dimethylphenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]propan-1-one
CID 83281402
1-[4-[[6-(2,5-dimethylphenyl)-2-(3-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]propan-1-one
CID 83281400
1-[4-[[2-(3-methoxyphenyl)-6-(3-methylphenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 83286683
[4-[[6-(2-chlorophenyl)-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-cyclobutylmethanone
CID 83288509
N-(2,6-dimethylphenyl)-4-[[6-(3-methylphenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazine-1-carboxamide
CID 83286760

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylphenyl)-3-[(4-prop-1-en-2-ylpiperazin-1-yl)methyl]imidazo[1,2-a]pyridin-6-yl]cyclohexa-1,3-diene-1-carbonitrile?
The IUPAC name of 2-[2-(4-methylphenyl)-3-[(4-prop-1-en-2-ylpiperazin-1-yl)methyl]imidazo[1,2-a]pyridin-6-yl]cyclohexa-1,3-diene-1-carbonitrile (CID 144747984) is 2-[2-(4-methylphenyl)-3-[(4-prop-1-en-2-ylpiperazin-1-yl)methyl]imidazo[1,2-a]pyridin-6-yl]cyclohexa-1,3-diene-1-carbonitrile.
What is the SMILES notation for 2-[2-(4-methylphenyl)-3-[(4-prop-1-en-2-ylpiperazin-1-yl)methyl]imidazo[1,2-a]pyridin-6-yl]cyclohexa-1,3-diene-1-carbonitrile?
The canonical SMILES for 2-[2-(4-methylphenyl)-3-[(4-prop-1-en-2-ylpiperazin-1-yl)methyl]imidazo[1,2-a]pyridin-6-yl]cyclohexa-1,3-diene-1-carbonitrile is C=C(C)N1CCN(Cc2c(-c3ccc(C)cc3)nc3ccc(C4=C(C#N)CCC=C4)cn23)CC1.
What is the InChIKey of 2-[2-(4-methylphenyl)-3-[(4-prop-1-en-2-ylpiperazin-1-yl)methyl]imidazo[1,2-a]pyridin-6-yl]cyclohexa-1,3-diene-1-carbonitrile?
The InChIKey is WZYOJEOHTLFSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5/c1-21(2)33-16-14-32(15-17-33)20-27-29(23-10-8-22(3)9-11-23)31-28-13-12-25(19-34(27)28)26-7-5-4-6-24(26)18-30/h5,7-13,19H,1,4,6,14-17,20H2,2-3H3.
What are the key properties of 2-[2-(4-methylphenyl)-3-[(4-prop-1-en-2-ylpiperazin-1-yl)methyl]imidazo[1,2-a]pyridin-6-yl]cyclohexa-1,3-diene-1-carbonitrile?
2-[2-(4-methylphenyl)-3-[(4-prop-1-en-2-ylpiperazin-1-yl)methyl]imidazo[1,2-a]pyridin-6-yl]cyclohexa-1,3-diene-1-carbonitrile has a molecular weight of 449.60 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenyl)-3-[(4-prop-1-en-2-ylpiperazin-1-yl)methyl]imidazo[1,2-a]pyridin-6-yl]cyclohexa-1,3-diene-1-carbonitrile is sourced from PubChem (CID 144747984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).