propan-2-yl 2,6-dimethyl-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate

C24H31N3O7 — CID 70074666

IUPACpropan-2-yl 2,6-dimethyl-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
SMILESCC1=C(C(=O)NCC(=O)OC(C)(C)C)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC(C)C)=C(C)N1
InChIInChI=1S/C24H31N3O7/c1-13(2)33-23(30)20-15(4)26-14(3)19(22(29)25-12-18(28)34-24(5,6)7)21(20)16-9-8-10-17(11-16)27(31)32/h8-11,13,21,26H,12H2,1-7H3,(H,25,29)
InChIKeyUXRFJESYZILBRF-UHFFFAOYSA-N
MW473.53 g/mol
LogP3.24
Rot. Bonds7

About propan-2-yl 2,6-dimethyl-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate

propan-2-yl 2,6-dimethyl-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 70074666) has the molecular formula C24H31N3O7 and a molecular weight of 473.53 g/mol. Its IUPAC name is propan-2-yl 2,6-dimethyl-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2,6-dimethyl-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
PubChem CID70074666
Molecular FormulaC24H31N3O7
Molecular Weight473.53 g/mol
Exact Mass473.22
IUPAC Namepropan-2-yl 2,6-dimethyl-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
SMILESCC1=C(C(=O)NCC(=O)OC(C)(C)C)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC(C)C)=C(C)N1
InChIInChI=1S/C24H31N3O7/c1-13(2)33-23(30)20-15(4)26-14(3)19(22(29)25-12-18(28)34-24(5,6)7)21(20)16-9-8-10-17(11-16)27(31)32/h8-11,13,21,26H,12H2,1-7H3,(H,25,29)
InChIKeyUXRFJESYZILBRF-UHFFFAOYSA-N
XLogP3.24
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

5-O-(1-cyanoethyl) 3-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 67923825
methyl 5-(methoxymethylcarbamoyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 21155137
5-O-methyl 3-O-propan-2-yl 2-(fluoromethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70090342
3-O-methyl 5-O-propan-2-yl 2-(hydroxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 11728858
3-O-[2-[(2-hydroxybenzoyl)amino]ethyl] 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 5068078
(4S)-3-methoxycarbonyl-6-methyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyl-1,4-dihydropyridine-2-carboxylic acid
CID 33030919
propan-2-yl 7-methyl-5-(3-nitrophenyl)-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 4017098
3-O-methyl 5-O-propan-2-yl (4S)-2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10340038
3-O-methyl 5-O-propan-2-yl 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 87931471
3-O-methyl 5-O-(2-methylpropyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 92846138
methyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamoyl]-1,4-dihydropyridine-3-carboxylate
CID 15838581
5-O-[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] 3-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10794616

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2,6-dimethyl-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of propan-2-yl 2,6-dimethyl-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate (CID 70074666) is propan-2-yl 2,6-dimethyl-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 2,6-dimethyl-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 2,6-dimethyl-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate is CC1=C(C(=O)NCC(=O)OC(C)(C)C)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC(C)C)=C(C)N1.
What is the InChIKey of propan-2-yl 2,6-dimethyl-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?
The InChIKey is UXRFJESYZILBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O7/c1-13(2)33-23(30)20-15(4)26-14(3)19(22(29)25-12-18(28)34-24(5,6)7)21(20)16-9-8-10-17(11-16)27(31)32/h8-11,13,21,26H,12H2,1-7H3,(H,25,29).
What are the key properties of propan-2-yl 2,6-dimethyl-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?
propan-2-yl 2,6-dimethyl-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 473.53 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2,6-dimethyl-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 70074666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).