3-O-methyl 5-O-(1-phenylhex-1-en-3-yl) 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate

C28H30N2O6 — CID 54080046

IUPAC3-O-methyl 5-O-(1-phenylhex-1-en-3-yl) 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCCC(C=Cc1ccccc1)OC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C28H30N2O6/c1-5-10-23(16-15-20-11-7-6-8-12-20)36-28(32)25-19(3)29-18(2)24(27(31)35-4)26(25)21-13-9-14-22(17-21)30(33)34/h6-9,11-17,23-24,26H,5,10H2,1-4H3
InChIKeyMMLOZJXSLZCPTH-UHFFFAOYSA-N
MW490.56 g/mol
LogP5.64
Rot. Bonds9

About 3-O-methyl 5-O-(1-phenylhex-1-en-3-yl) 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate

3-O-methyl 5-O-(1-phenylhex-1-en-3-yl) 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54080046) has the molecular formula C28H30N2O6 and a molecular weight of 490.56 g/mol. Its IUPAC name is 3-O-methyl 5-O-(1-phenylhex-1-en-3-yl) 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-methyl 5-O-(1-phenylhex-1-en-3-yl) 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID54080046
Molecular FormulaC28H30N2O6
Molecular Weight490.56 g/mol
Exact Mass490.21
IUPAC Name3-O-methyl 5-O-(1-phenylhex-1-en-3-yl) 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCCC(C=Cc1ccccc1)OC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C28H30N2O6/c1-5-10-23(16-15-20-11-7-6-8-12-20)36-28(32)25-19(3)29-18(2)24(27(31)35-4)26(25)21-13-9-14-22(17-21)30(33)34/h6-9,11-17,23-24,26H,5,10H2,1-4H3
InChIKeyMMLOZJXSLZCPTH-UHFFFAOYSA-N
XLogP5.64
TPSA108.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.56
LogP ≤ 55.64
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

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
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
2-[[3-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]-2-phenylacetic acid
CID 54101820
5-O-(5-methoxy-1-phenylpent-1-en-3-yl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70494245
methyl 5-[3-[benzyl(methyl)amino]propanoyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylate
CID 91025167
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
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-[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
3-O-(2-nonadecoxyethyl) 5-O-(3-phenylprop-2-enyl) 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 91200871
5-O-(2-methoxyethyl) 3-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54326746

Frequently Asked Questions

What is the IUPAC name of 3-O-methyl 5-O-(1-phenylhex-1-en-3-yl) 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 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) is 3-O-methyl 5-O-(1-phenylhex-1-en-3-yl) 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-methyl 5-O-(1-phenylhex-1-en-3-yl) 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-methyl 5-O-(1-phenylhex-1-en-3-yl) 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate is CCCC(C=Cc1ccccc1)OC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-O-methyl 5-O-(1-phenylhex-1-en-3-yl) 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is MMLOZJXSLZCPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O6/c1-5-10-23(16-15-20-11-7-6-8-12-20)36-28(32)25-19(3)29-18(2)24(27(31)35-4)26(25)21-13-9-14-22(17-21)30(33)34/h6-9,11-17,23-24,26H,5,10H2,1-4H3.
What are the key properties of 3-O-methyl 5-O-(1-phenylhex-1-en-3-yl) 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
3-O-methyl 5-O-(1-phenylhex-1-en-3-yl) 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 490.56 g/mol, XLogP of 5.64, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-methyl 5-O-(1-phenylhex-1-en-3-yl) 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54080046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).