5-(2-methoxy-3-pyridinyl)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid

C20H19N3O5 — CID 54290242

IUPAC5-(2-methoxy-3-pyridinyl)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid
SMILESCOc1ncccc1C1=C(C)N=C(C)C(C(=O)O)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H19N3O5/c1-11-16(15-8-5-9-21-19(15)28-3)18(17(20(24)25)12(2)22-11)13-6-4-7-14(10-13)23(26)27/h4-10,17-18H,1-3H3,(H,24,25)
InChIKeyRWZNGAJBVFHPIY-UHFFFAOYSA-N
MW381.39 g/mol
LogP3.69
Rot. Bonds5

About 5-(2-methoxy-3-pyridinyl)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid

5-(2-methoxy-3-pyridinyl)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid (PubChem CID 54290242) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is 5-(2-methoxy-3-pyridinyl)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-methoxy-3-pyridinyl)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid
PubChem CID54290242
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC Name5-(2-methoxy-3-pyridinyl)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid
SMILESCOc1ncccc1C1=C(C)N=C(C)C(C(=O)O)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H19N3O5/c1-11-16(15-8-5-9-21-19(15)28-3)18(17(20(24)25)12(2)22-11)13-6-4-7-14(10-13)23(26)27/h4-10,17-18H,1-3H3,(H,24,25)
InChIKeyRWZNGAJBVFHPIY-UHFFFAOYSA-N
XLogP3.69
TPSA114.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 53.69
H-Bond Donors ≤ 51
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

(4S)-3-acetyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydroindeno[1,2-b]pyridin-5-one
CID 7241233
3-O-methyl 5-O-propyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57080104
2-[[3-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]-2-phenylacetic acid
CID 54101820
3-ethyl-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-4,5-dihydropyrimidine-5-carboxylic acid
CID 57041012
2-methylpropyl 2,6-dimethyl-4-(3-nitrophenyl)-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate
CID 54376830
(4R)-5-[[(3S)-1-benzylpyrrolidin-3-yl]methoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid
CID 91322289
ethyl 2-methyl-4-(3-nitrophenyl)-5-propan-2-yloxy-3,4-dihydro-1,6-naphthyridine-3-carboxylate
CID 54489408
5-O-[(3,4-dimethoxyphenyl)methyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54250444
5-O-(3,3-diphenylpropyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 91937167
methyl 5-[3-[benzyl(methyl)amino]propanoyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylate
CID 91025167
5-O-(2-methoxyethyl) 3-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54326746
bis[2-(dimethylamino)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57033298

Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxy-3-pyridinyl)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 5-(2-methoxy-3-pyridinyl)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid (CID 54290242) is 5-(2-methoxy-3-pyridinyl)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 5-(2-methoxy-3-pyridinyl)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 5-(2-methoxy-3-pyridinyl)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid is COc1ncccc1C1=C(C)N=C(C)C(C(=O)O)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-(2-methoxy-3-pyridinyl)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid?
The InChIKey is RWZNGAJBVFHPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5/c1-11-16(15-8-5-9-21-19(15)28-3)18(17(20(24)25)12(2)22-11)13-6-4-7-14(10-13)23(26)27/h4-10,17-18H,1-3H3,(H,24,25).
What are the key properties of 5-(2-methoxy-3-pyridinyl)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid?
5-(2-methoxy-3-pyridinyl)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid has a molecular weight of 381.39 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxy-3-pyridinyl)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 54290242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).