[2,6-dimethyl-4-(3-nitrophenyl)-5-pyridin-3-yl-1,4-dihydropyridin-3-yl]-phenylmethanone

C25H21N3O3 — CID 14998955

IUPAC[2,6-dimethyl-4-(3-nitrophenyl)-5-pyridin-3-yl-1,4-dihydropyridin-3-yl]-phenylmethanone
SMILESCC1=C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C(c2cccnc2)=C(C)N1
InChIInChI=1S/C25H21N3O3/c1-16-22(20-11-7-13-26-15-20)24(19-10-6-12-21(14-19)28(30)31)23(17(2)27-16)25(29)18-8-4-3-5-9-18/h3-15,24,27H,1-2H3
InChIKeyMJNUTZGKXKVSGW-UHFFFAOYSA-N
MW411.46 g/mol
LogP5.26
Rot. Bonds5

About [2,6-dimethyl-4-(3-nitrophenyl)-5-pyridin-3-yl-1,4-dihydropyridin-3-yl]-phenylmethanone

[2,6-dimethyl-4-(3-nitrophenyl)-5-pyridin-3-yl-1,4-dihydropyridin-3-yl]-phenylmethanone (PubChem CID 14998955) has the molecular formula C25H21N3O3 and a molecular weight of 411.46 g/mol. Its IUPAC name is [2,6-dimethyl-4-(3-nitrophenyl)-5-pyridin-3-yl-1,4-dihydropyridin-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[2,6-dimethyl-4-(3-nitrophenyl)-5-pyridin-3-yl-1,4-dihydropyridin-3-yl]-phenylmethanone
PubChem CID14998955
Molecular FormulaC25H21N3O3
Molecular Weight411.46 g/mol
Exact Mass411.16
IUPAC Name[2,6-dimethyl-4-(3-nitrophenyl)-5-pyridin-3-yl-1,4-dihydropyridin-3-yl]-phenylmethanone
SMILESCC1=C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C(c2cccnc2)=C(C)N1
InChIInChI=1S/C25H21N3O3/c1-16-22(20-11-7-13-26-15-20)24(19-10-6-12-21(14-19)28(30)31)23(17(2)27-16)25(29)18-8-4-3-5-9-18/h3-15,24,27H,1-2H3
InChIKeyMJNUTZGKXKVSGW-UHFFFAOYSA-N
XLogP5.26
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.46
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[(Z)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-5-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate
CID 14998939
2-cyanoethyl 2,6-dimethyl-4-(3-nitrophenyl)-5-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate
CID 14998925
methyl 2,6-dimethyl-4-(3-nitrophenyl)-5-pyrimidin-5-yl-1,4-dihydropyridine-3-carboxylate
CID 19107365
5-benzoyl-6-methyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one
CID 2881346
2,6-dimethyl-3-nitro-4-(3-nitrophenyl)-5-pyridin-2-yl-1,4-dihydropyridine
CID 14998972
4-(3,5-dichlorophenyl)-2,6-dimethyl-5-pyridin-3-yl-1,4-dihydropyridine-3-carboxylic acid
CID 67851052
2-(4-phenylpiperazin-1-yl)ethyl 2,6-dimethyl-4-(3-nitrophenyl)-5-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate
CID 4742753
2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-1,7-naphthyridine-3-carboxylic acid
CID 20548335
5-methyl-7-(3-nitrophenyl)-2-phenyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3576555
(7S)-5-methyl-7-(3-nitrophenyl)-2-phenyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135912739
ethyl 2-methyl-4-(3-nitrophenyl)-5-pyrazin-2-yl-6-pyridin-2-yl-1,4-dihydropyridine-3-carboxylate
CID 10718095
(4S)-2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 141094935

Frequently Asked Questions

What is the IUPAC name of [2,6-dimethyl-4-(3-nitrophenyl)-5-pyridin-3-yl-1,4-dihydropyridin-3-yl]-phenylmethanone?
The IUPAC name of [2,6-dimethyl-4-(3-nitrophenyl)-5-pyridin-3-yl-1,4-dihydropyridin-3-yl]-phenylmethanone (CID 14998955) is [2,6-dimethyl-4-(3-nitrophenyl)-5-pyridin-3-yl-1,4-dihydropyridin-3-yl]-phenylmethanone.
What is the SMILES notation for [2,6-dimethyl-4-(3-nitrophenyl)-5-pyridin-3-yl-1,4-dihydropyridin-3-yl]-phenylmethanone?
The canonical SMILES for [2,6-dimethyl-4-(3-nitrophenyl)-5-pyridin-3-yl-1,4-dihydropyridin-3-yl]-phenylmethanone is CC1=C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C(c2cccnc2)=C(C)N1.
What is the InChIKey of [2,6-dimethyl-4-(3-nitrophenyl)-5-pyridin-3-yl-1,4-dihydropyridin-3-yl]-phenylmethanone?
The InChIKey is MJNUTZGKXKVSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3/c1-16-22(20-11-7-13-26-15-20)24(19-10-6-12-21(14-19)28(30)31)23(17(2)27-16)25(29)18-8-4-3-5-9-18/h3-15,24,27H,1-2H3.
What are the key properties of [2,6-dimethyl-4-(3-nitrophenyl)-5-pyridin-3-yl-1,4-dihydropyridin-3-yl]-phenylmethanone?
[2,6-dimethyl-4-(3-nitrophenyl)-5-pyridin-3-yl-1,4-dihydropyridin-3-yl]-phenylmethanone has a molecular weight of 411.46 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethyl-4-(3-nitrophenyl)-5-pyridin-3-yl-1,4-dihydropyridin-3-yl]-phenylmethanone is sourced from PubChem (CID 14998955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).