3-O-methyl 5-O-[2-(2-methylpiperidin-1-yl)-1-phenylethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate

C30H35N3O6 — CID 54037972

IUPAC3-O-methyl 5-O-[2-(2-methylpiperidin-1-yl)-1-phenylethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1C(C)=NC(C)=C(C(=O)OC(CN2CCCCC2C)c2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C30H35N3O6/c1-19-11-8-9-16-32(19)18-25(22-12-6-5-7-13-22)39-30(35)27-21(3)31-20(2)26(29(34)38-4)28(27)23-14-10-15-24(17-23)33(36)37/h5-7,10,12-15,17,19,25-26,28H,8-9,11,16,18H2,1-4H3
InChIKeyLKHWNZXKOZVEPY-UHFFFAOYSA-N
MW533.63 g/mol
LogP5.38
Rot. Bonds8

About 3-O-methyl 5-O-[2-(2-methylpiperidin-1-yl)-1-phenylethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate

3-O-methyl 5-O-[2-(2-methylpiperidin-1-yl)-1-phenylethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54037972) has the molecular formula C30H35N3O6 and a molecular weight of 533.63 g/mol. Its IUPAC name is 3-O-methyl 5-O-[2-(2-methylpiperidin-1-yl)-1-phenylethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-methyl 5-O-[2-(2-methylpiperidin-1-yl)-1-phenylethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID54037972
Molecular FormulaC30H35N3O6
Molecular Weight533.63 g/mol
Exact Mass533.25
IUPAC Name3-O-methyl 5-O-[2-(2-methylpiperidin-1-yl)-1-phenylethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1C(C)=NC(C)=C(C(=O)OC(CN2CCCCC2C)c2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C30H35N3O6/c1-19-11-8-9-16-32(19)18-25(22-12-6-5-7-13-22)39-30(35)27-21(3)31-20(2)26(29(34)38-4)28(27)23-14-10-15-24(17-23)33(36)37/h5-7,10,12-15,17,19,25-26,28H,8-9,11,16,18H2,1-4H3
InChIKeyLKHWNZXKOZVEPY-UHFFFAOYSA-N
XLogP5.38
TPSA111.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.63
LogP ≤ 55.38
H-Bond Donors ≤ 50
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

3-O-methyl 5-O-[1-(1,3-oxazol-2-yl)-2-piperidin-1-ylethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54365507
5-O-(3,3-diphenylpropyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 91937167
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
5-O-(1-benzylpiperidin-4-yl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54431341
3-O-methyl 5-O-(1-phenylhex-1-en-3-yl) 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54080046
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
3-O-methyl 5-O-propyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57080104
3-O-methyl 5-O-[(1R)-1-phenyl-2-piperidin-1-ylethyl] (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 18604960
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-[1-[3,3-bis(4-fluorophenyl)propyl]-3-methylpyrrolidin-3-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 123429197

Frequently Asked Questions

What is the IUPAC name of 3-O-methyl 5-O-[2-(2-methylpiperidin-1-yl)-1-phenylethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-methyl 5-O-[2-(2-methylpiperidin-1-yl)-1-phenylethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate (CID 54037972) is 3-O-methyl 5-O-[2-(2-methylpiperidin-1-yl)-1-phenylethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-methyl 5-O-[2-(2-methylpiperidin-1-yl)-1-phenylethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-methyl 5-O-[2-(2-methylpiperidin-1-yl)-1-phenylethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1C(C)=NC(C)=C(C(=O)OC(CN2CCCCC2C)c2ccccc2)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-O-methyl 5-O-[2-(2-methylpiperidin-1-yl)-1-phenylethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is LKHWNZXKOZVEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O6/c1-19-11-8-9-16-32(19)18-25(22-12-6-5-7-13-22)39-30(35)27-21(3)31-20(2)26(29(34)38-4)28(27)23-14-10-15-24(17-23)33(36)37/h5-7,10,12-15,17,19,25-26,28H,8-9,11,16,18H2,1-4H3.
What are the key properties of 3-O-methyl 5-O-[2-(2-methylpiperidin-1-yl)-1-phenylethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
3-O-methyl 5-O-[2-(2-methylpiperidin-1-yl)-1-phenylethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 533.63 g/mol, XLogP of 5.38, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-methyl 5-O-[2-(2-methylpiperidin-1-yl)-1-phenylethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54037972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).