methyl 5-[3-[benzyl(methyl)amino]propanoyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylate

C26H29N3O5 — CID 91025167

IUPACmethyl 5-[3-[benzyl(methyl)amino]propanoyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1C(C)=NC(C)=C(C(=O)CCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C26H29N3O5/c1-17-23(22(30)13-14-28(3)16-19-9-6-5-7-10-19)25(24(18(2)27-17)26(31)34-4)20-11-8-12-21(15-20)29(32)33/h5-12,15,24-25H,13-14,16H2,1-4H3
InChIKeyQGUVCTWPVOREOH-UHFFFAOYSA-N
MW463.53 g/mol
LogP4.31
Rot. Bonds9

About methyl 5-[3-[benzyl(methyl)amino]propanoyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylate

methyl 5-[3-[benzyl(methyl)amino]propanoyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylate (PubChem CID 91025167) has the molecular formula C26H29N3O5 and a molecular weight of 463.53 g/mol. Its IUPAC name is methyl 5-[3-[benzyl(methyl)amino]propanoyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[benzyl(methyl)amino]propanoyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylate
PubChem CID91025167
Molecular FormulaC26H29N3O5
Molecular Weight463.53 g/mol
Exact Mass463.21
IUPAC Namemethyl 5-[3-[benzyl(methyl)amino]propanoyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1C(C)=NC(C)=C(C(=O)CCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C26H29N3O5/c1-17-23(22(30)13-14-28(3)16-19-9-6-5-7-10-19)25(24(18(2)27-17)26(31)34-4)20-11-8-12-21(15-20)29(32)33/h5-12,15,24-25H,13-14,16H2,1-4H3
InChIKeyQGUVCTWPVOREOH-UHFFFAOYSA-N
XLogP4.31
TPSA102.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 54.31
H-Bond Donors ≤ 50
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

5-O-[2-[benzyl(methyl)amino]-1-pyridin-4-ylethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54287687
3-O-methyl 5-O-propyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57080104
5-O-(3,3-diphenylpropyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 91937167
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
2-[[3-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]-2-phenylacetic acid
CID 54101820
5-O-(1-benzylpiperidin-4-yl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54431341
5-O-[2-(2-aminoethoxy)ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54324266
5-O-[3-[4,4-diphenylbutan-2-yl(methyl)amino]propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57036049
5-O-[3-(4-hydroxyphenyl)propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54243081
5-O-[(3,4-dimethoxyphenyl)methyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54250444
bis[2-(dimethylamino)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57033298
dimethyl 6-carbamoyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57141825

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[benzyl(methyl)amino]propanoyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl 5-[3-[benzyl(methyl)amino]propanoyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylate (CID 91025167) is methyl 5-[3-[benzyl(methyl)amino]propanoyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[3-[benzyl(methyl)amino]propanoyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl 5-[3-[benzyl(methyl)amino]propanoyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylate is COC(=O)C1C(C)=NC(C)=C(C(=O)CCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl 5-[3-[benzyl(methyl)amino]propanoyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylate?
The InChIKey is QGUVCTWPVOREOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5/c1-17-23(22(30)13-14-28(3)16-19-9-6-5-7-10-19)25(24(18(2)27-17)26(31)34-4)20-11-8-12-21(15-20)29(32)33/h5-12,15,24-25H,13-14,16H2,1-4H3.
What are the key properties of methyl 5-[3-[benzyl(methyl)amino]propanoyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylate?
methyl 5-[3-[benzyl(methyl)amino]propanoyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylate has a molecular weight of 463.53 g/mol, XLogP of 4.31, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[benzyl(methyl)amino]propanoyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 91025167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).