3,3-dimethyl-1-[4-[[6-(3-methylphenyl)-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]butan-1-one

C31H35N5O3 — CID 83286701

IUPAC3,3-dimethyl-1-[4-[[6-(3-methylphenyl)-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]butan-1-one
SMILESCc1cccc(-c2ccc3nc(-c4cccc([N+](=O)[O-])c4)c(CN4CCN(C(=O)CC(C)(C)C)CC4)n3c2)c1
InChIInChI=1S/C31H35N5O3/c1-22-7-5-8-23(17-22)25-11-12-28-32-30(24-9-6-10-26(18-24)36(38)39)27(35(28)20-25)21-33-13-15-34(16-14-33)29(37)19-31(2,3)4/h5-12,17-18,20H,13-16,19,21H2,1-4H3
InChIKeyMZVJWVHUWPSVET-UHFFFAOYSA-N
MW525.65 g/mol
LogP5.97
Rot. Bonds6

About 3,3-dimethyl-1-[4-[[6-(3-methylphenyl)-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]butan-1-one

3,3-dimethyl-1-[4-[[6-(3-methylphenyl)-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]butan-1-one (PubChem CID 83286701) has the molecular formula C31H35N5O3 and a molecular weight of 525.65 g/mol. Its IUPAC name is 3,3-dimethyl-1-[4-[[6-(3-methylphenyl)-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[4-[[6-(3-methylphenyl)-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]butan-1-one
PubChem CID83286701
Molecular FormulaC31H35N5O3
Molecular Weight525.65 g/mol
Exact Mass525.27
IUPAC Name3,3-dimethyl-1-[4-[[6-(3-methylphenyl)-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]butan-1-one
SMILESCc1cccc(-c2ccc3nc(-c4cccc([N+](=O)[O-])c4)c(CN4CCN(C(=O)CC(C)(C)C)CC4)n3c2)c1
InChIInChI=1S/C31H35N5O3/c1-22-7-5-8-23(17-22)25-11-12-28-32-30(24-9-6-10-26(18-24)36(38)39)27(35(28)20-25)21-33-13-15-34(16-14-33)29(37)19-31(2,3)4/h5-12,17-18,20H,13-16,19,21H2,1-4H3
InChIKeyMZVJWVHUWPSVET-UHFFFAOYSA-N
XLogP5.97
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.65
LogP ≤ 55.97
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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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[4-[[6-(3-methylphenyl)-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 3,3-dimethyl-1-[4-[[6-(3-methylphenyl)-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]butan-1-one (CID 83286701) is 3,3-dimethyl-1-[4-[[6-(3-methylphenyl)-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 3,3-dimethyl-1-[4-[[6-(3-methylphenyl)-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 3,3-dimethyl-1-[4-[[6-(3-methylphenyl)-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]butan-1-one is Cc1cccc(-c2ccc3nc(-c4cccc([N+](=O)[O-])c4)c(CN4CCN(C(=O)CC(C)(C)C)CC4)n3c2)c1.
What is the InChIKey of 3,3-dimethyl-1-[4-[[6-(3-methylphenyl)-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]butan-1-one?
The InChIKey is MZVJWVHUWPSVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O3/c1-22-7-5-8-23(17-22)25-11-12-28-32-30(24-9-6-10-26(18-24)36(38)39)27(35(28)20-25)21-33-13-15-34(16-14-33)29(37)19-31(2,3)4/h5-12,17-18,20H,13-16,19,21H2,1-4H3.
What are the key properties of 3,3-dimethyl-1-[4-[[6-(3-methylphenyl)-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]butan-1-one?
3,3-dimethyl-1-[4-[[6-(3-methylphenyl)-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]butan-1-one has a molecular weight of 525.65 g/mol, XLogP of 5.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[4-[[6-(3-methylphenyl)-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 83286701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).