5-O-[6-(3,5-dimethylpyrazol-1-yl)hexyl] 3-O-methyl 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C27H34ClN3O4 — CID 19894056

IUPAC5-O-[6-(3,5-dimethylpyrazol-1-yl)hexyl] 3-O-methyl 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCCCn2nc(C)cc2C)C1c1cccc(Cl)c1
InChIInChI=1S/C27H34ClN3O4/c1-17-15-18(2)31(30-17)13-8-6-7-9-14-35-27(33)24-20(4)29-19(3)23(26(32)34-5)25(24)21-11-10-12-22(28)16-21/h10-12,15-16,25,29H,6-9,13-14H2,1-5H3
InChIKeyRZHUHAGBXVKWAU-UHFFFAOYSA-N
MW500.04 g/mol
LogP5.36
Rot. Bonds10

About 5-O-[6-(3,5-dimethylpyrazol-1-yl)hexyl] 3-O-methyl 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

5-O-[6-(3,5-dimethylpyrazol-1-yl)hexyl] 3-O-methyl 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 19894056) has the molecular formula C27H34ClN3O4 and a molecular weight of 500.04 g/mol. Its IUPAC name is 5-O-[6-(3,5-dimethylpyrazol-1-yl)hexyl] 3-O-methyl 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-[6-(3,5-dimethylpyrazol-1-yl)hexyl] 3-O-methyl 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID19894056
Molecular FormulaC27H34ClN3O4
Molecular Weight500.04 g/mol
Exact Mass499.22
IUPAC Name5-O-[6-(3,5-dimethylpyrazol-1-yl)hexyl] 3-O-methyl 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCCCn2nc(C)cc2C)C1c1cccc(Cl)c1
InChIInChI=1S/C27H34ClN3O4/c1-17-15-18(2)31(30-17)13-8-6-7-9-14-35-27(33)24-20(4)29-19(3)23(26(32)34-5)25(24)21-11-10-12-22(28)16-21/h10-12,15-16,25,29H,6-9,13-14H2,1-5H3
InChIKeyRZHUHAGBXVKWAU-UHFFFAOYSA-N
XLogP5.36
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.04
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-O-(6-bromohexyl) 5-O-methyl 4-(3-chlorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70070805
5-O-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl] 3-O-methyl 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 19871239
3-O-ethyl 5-O-(2-hydroxyethyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 19734465
3-O-ethyl 5-O-methyl 4-(3-chlorophenyl)-2-(ethylsulfanylmethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 19796502
4-(3-chlorophenyl)-2,6-dimethyl-5-(3-phenylprop-2-ynoxycarbonyl)-1,4-dihydropyridine-3-carboxylic acid
CID 22949265
3-O-methyl 5-O-(4-piperazin-1-ylbutyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 58400432
5-O-(2-methoxyethyl) 3-O-methyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 21364275
2-methoxyethyl (4S)-4-(3-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7111647
3-O-methyl 5-O-propan-2-yl 4-(3-chlorophenyl)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70088466
4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 22250345
5-O-(2-cyanoethyl) 3-O-(4,4-diphenylbutyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70119641
3-O-ethyl 5-O-prop-2-enyl 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3042518

Frequently Asked Questions

What is the IUPAC name of 5-O-[6-(3,5-dimethylpyrazol-1-yl)hexyl] 3-O-methyl 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-[6-(3,5-dimethylpyrazol-1-yl)hexyl] 3-O-methyl 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 19894056) is 5-O-[6-(3,5-dimethylpyrazol-1-yl)hexyl] 3-O-methyl 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-[6-(3,5-dimethylpyrazol-1-yl)hexyl] 3-O-methyl 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-[6-(3,5-dimethylpyrazol-1-yl)hexyl] 3-O-methyl 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCCCn2nc(C)cc2C)C1c1cccc(Cl)c1.
What is the InChIKey of 5-O-[6-(3,5-dimethylpyrazol-1-yl)hexyl] 3-O-methyl 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is RZHUHAGBXVKWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN3O4/c1-17-15-18(2)31(30-17)13-8-6-7-9-14-35-27(33)24-20(4)29-19(3)23(26(32)34-5)25(24)21-11-10-12-22(28)16-21/h10-12,15-16,25,29H,6-9,13-14H2,1-5H3.
What are the key properties of 5-O-[6-(3,5-dimethylpyrazol-1-yl)hexyl] 3-O-methyl 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-[6-(3,5-dimethylpyrazol-1-yl)hexyl] 3-O-methyl 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 500.04 g/mol, XLogP of 5.36, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[6-(3,5-dimethylpyrazol-1-yl)hexyl] 3-O-methyl 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 19894056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).