1-[3-(3,3-diphenylpropylamino)-2-methylbutan-2-yl]-4-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylic acid

C36H41N3O6 — CID 70110986

IUPAC1-[3-(3,3-diphenylpropylamino)-2-methylbutan-2-yl]-4-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylic acid
SMILESCOC(=O)C1(c2cccc([N+](=O)[O-])c2)C=C(C)N(C(C)(C)C(C)NCCC(c2ccccc2)c2ccccc2)C(C)=C1C(=O)O
InChIInChI=1S/C36H41N3O6/c1-24-23-36(34(42)45-6,29-18-13-19-30(22-29)39(43)44)32(33(40)41)25(2)38(24)35(4,5)26(3)37-21-20-31(27-14-9-7-10-15-27)28-16-11-8-12-17-28/h7-19,22-23,26,31,37H,20-21H2,1-6H3,(H,40,41)
InChIKeyKYNKTCHSXAJFST-UHFFFAOYSA-N
MW611.74 g/mol
LogP6.56
Rot. Bonds12

About 1-[3-(3,3-diphenylpropylamino)-2-methylbutan-2-yl]-4-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylic acid

1-[3-(3,3-diphenylpropylamino)-2-methylbutan-2-yl]-4-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylic acid (PubChem CID 70110986) has the molecular formula C36H41N3O6 and a molecular weight of 611.74 g/mol. Its IUPAC name is 1-[3-(3,3-diphenylpropylamino)-2-methylbutan-2-yl]-4-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(3,3-diphenylpropylamino)-2-methylbutan-2-yl]-4-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylic acid
PubChem CID70110986
Molecular FormulaC36H41N3O6
Molecular Weight611.74 g/mol
Exact Mass611.30
IUPAC Name1-[3-(3,3-diphenylpropylamino)-2-methylbutan-2-yl]-4-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylic acid
SMILESCOC(=O)C1(c2cccc([N+](=O)[O-])c2)C=C(C)N(C(C)(C)C(C)NCCC(c2ccccc2)c2ccccc2)C(C)=C1C(=O)O
InChIInChI=1S/C36H41N3O6/c1-24-23-36(34(42)45-6,29-18-13-19-30(22-29)39(43)44)32(33(40)41)25(2)38(24)35(4,5)26(3)37-21-20-31(27-14-9-7-10-15-27)28-16-11-8-12-17-28/h7-19,22-23,26,31,37H,20-21H2,1-6H3,(H,40,41)
InChIKeyKYNKTCHSXAJFST-UHFFFAOYSA-N
XLogP6.56
TPSA122.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.74
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

[3-(3,3-diphenylpropylamino)-2-methylbutan-2-yl] 3-(3-nitrophenyl)-4-oxopent-2-enoate
CID 69024131
2,4,6-trimethyl-4-(3-nitrophenyl)-1-[2-(2-phenylethylamino)ethyl]pyridine-3,5-dicarboxylic acid
CID 68952593
5-O-(3,3-diphenylpropyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 91937167
1-(3,3-diphenylpropyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid
CID 69426872
diethyl 1-(2-formamidoethylsulfanyl)-2,6-dimethyl-4,4-bis(3-nitrophenyl)pyridine-3,5-dicarboxylate
CID 19823387
5-O-[4-[3,3-diphenylpropyl(methyl)amino]butyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54364331
1-[3-[2-(4-methoxyphenyl)ethyl-methylamino]-2,2-dimethylpropyl]-2,4,6-trimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid
CID 70040185
N-[(1R,2S)-2-hydroxy-2-methoxy-2-(3-nitrophenyl)-1-phenylethyl]acetamide
CID 67656070
4-[1-(3-nitrophenyl)ethylamino]butan-2-ol
CID 64912592
1-(3-nitrophenyl)-N-(2-phenylsulfanylethyl)ethanamine
CID 60682075
2-[1-(3-nitrophenyl)ethylamino]ethanol
CID 43089007
N-(3,3-diphenylpropyl)-3-(3-nitrophenyl)prop-2-enamide
CID 3521340

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,3-diphenylpropylamino)-2-methylbutan-2-yl]-4-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylic acid?
The IUPAC name of 1-[3-(3,3-diphenylpropylamino)-2-methylbutan-2-yl]-4-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylic acid (CID 70110986) is 1-[3-(3,3-diphenylpropylamino)-2-methylbutan-2-yl]-4-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(3,3-diphenylpropylamino)-2-methylbutan-2-yl]-4-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylic acid?
The canonical SMILES for 1-[3-(3,3-diphenylpropylamino)-2-methylbutan-2-yl]-4-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylic acid is COC(=O)C1(c2cccc([N+](=O)[O-])c2)C=C(C)N(C(C)(C)C(C)NCCC(c2ccccc2)c2ccccc2)C(C)=C1C(=O)O.
What is the InChIKey of 1-[3-(3,3-diphenylpropylamino)-2-methylbutan-2-yl]-4-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylic acid?
The InChIKey is KYNKTCHSXAJFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N3O6/c1-24-23-36(34(42)45-6,29-18-13-19-30(22-29)39(43)44)32(33(40)41)25(2)38(24)35(4,5)26(3)37-21-20-31(27-14-9-7-10-15-27)28-16-11-8-12-17-28/h7-19,22-23,26,31,37H,20-21H2,1-6H3,(H,40,41).
What are the key properties of 1-[3-(3,3-diphenylpropylamino)-2-methylbutan-2-yl]-4-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylic acid?
1-[3-(3,3-diphenylpropylamino)-2-methylbutan-2-yl]-4-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylic acid has a molecular weight of 611.74 g/mol, XLogP of 6.56, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,3-diphenylpropylamino)-2-methylbutan-2-yl]-4-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 70110986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).