2-methyl-1-[4-[[2-(4-nitrophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]propan-1-one

C28H29N5O3 — CID 42809710

IUPAC2-methyl-1-[4-[[2-(4-nitrophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCN(Cc2c(-c3ccc([N+](=O)[O-])cc3)nc3ccc(-c4ccccc4)cn23)CC1
InChIInChI=1S/C28H29N5O3/c1-20(2)28(34)31-16-14-30(15-17-31)19-25-27(22-8-11-24(12-9-22)33(35)36)29-26-13-10-23(18-32(25)26)21-6-4-3-5-7-21/h3-13,18,20H,14-17,19H2,1-2H3
InChIKeyXVGWJQMADRBRNU-UHFFFAOYSA-N
MW483.57 g/mol
LogP4.88
Rot. Bonds6

About 2-methyl-1-[4-[[2-(4-nitrophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]propan-1-one

2-methyl-1-[4-[[2-(4-nitrophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]propan-1-one (PubChem CID 42809710) has the molecular formula C28H29N5O3 and a molecular weight of 483.57 g/mol. Its IUPAC name is 2-methyl-1-[4-[[2-(4-nitrophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-[[2-(4-nitrophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]propan-1-one
PubChem CID42809710
Molecular FormulaC28H29N5O3
Molecular Weight483.57 g/mol
Exact Mass483.23
IUPAC Name2-methyl-1-[4-[[2-(4-nitrophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCN(Cc2c(-c3ccc([N+](=O)[O-])cc3)nc3ccc(-c4ccccc4)cn23)CC1
InChIInChI=1S/C28H29N5O3/c1-20(2)28(34)31-16-14-30(15-17-31)19-25-27(22-8-11-24(12-9-22)33(35)36)29-26-13-10-23(18-32(25)26)21-6-4-3-5-7-21/h3-13,18,20H,14-17,19H2,1-2H3
InChIKeyXVGWJQMADRBRNU-UHFFFAOYSA-N
XLogP4.88
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

[4-[(2,6-diphenylimidazo[1,2-a]pyridin-3-yl)methyl]piperazin-1-yl]-(3-nitrophenyl)methanone
CID 83290005
1-[4-[[2-(4-chlorophenyl)-6-(3-methylphenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 83286724
1-[4-[[2-(4-fluorophenyl)-6-(3-methylphenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 83286730
1-[4-[[6-(3-chlorophenyl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 83279820
(4-methylphenyl)-[4-[[2-(3-nitrophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone
CID 83288876
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
(2-fluorophenyl)-[4-[[2-(3-nitrophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone
CID 83290156
[4-[[6-(3-chlorophenyl)-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-cyclopentylmethanone
CID 83290102
(3-fluorophenyl)-[4-[[6-(3-nitrophenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone
CID 83279212
(4-methoxyphenyl)-[4-[[2-(4-methoxyphenyl)-6-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone
CID 83275123
1-[4-[[6-(3-methylphenyl)-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]propan-1-one
CID 83286700
[4-[(2,6-diphenylimidazo[1,2-a]pyridin-3-yl)methyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 83290300

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[[2-(4-nitrophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[4-[[2-(4-nitrophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]propan-1-one (CID 42809710) is 2-methyl-1-[4-[[2-(4-nitrophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[4-[[2-(4-nitrophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[4-[[2-(4-nitrophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]propan-1-one is CC(C)C(=O)N1CCN(Cc2c(-c3ccc([N+](=O)[O-])cc3)nc3ccc(-c4ccccc4)cn23)CC1.
What is the InChIKey of 2-methyl-1-[4-[[2-(4-nitrophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]propan-1-one?
The InChIKey is XVGWJQMADRBRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O3/c1-20(2)28(34)31-16-14-30(15-17-31)19-25-27(22-8-11-24(12-9-22)33(35)36)29-26-13-10-23(18-32(25)26)21-6-4-3-5-7-21/h3-13,18,20H,14-17,19H2,1-2H3.
What are the key properties of 2-methyl-1-[4-[[2-(4-nitrophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]propan-1-one?
2-methyl-1-[4-[[2-(4-nitrophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]propan-1-one has a molecular weight of 483.57 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[[2-(4-nitrophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 42809710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).