4-(3-chlorophenyl)-2,6-dimethyl-5-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propoxycarbonyl]-1,4-dihydropyridine-3-carboxylic acid

C38H37ClN2O4 — CID 86590787

IUPAC4-(3-chlorophenyl)-2,6-dimethyl-5-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propoxycarbonyl]-1,4-dihydropyridine-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc(Cl)c2)C(C(=O)OCCCN2CCC(=C3c4ccccc4C=Cc4ccccc43)CC2)=C(C)N1
InChIInChI=1S/C38H37ClN2O4/c1-24-33(37(42)43)36(29-11-7-12-30(39)23-29)34(25(2)40-24)38(44)45-22-8-19-41-20-17-28(18-21-41)35-31-13-5-3-9-26(31)15-16-27-10-4-6-14-32(27)35/h3-7,9-16,23,36,40H,8,17-22H2,1-2H3,(H,42,43)
InChIKeyPXTMYVYDZMNERJ-UHFFFAOYSA-N
MW621.18 g/mol
LogP7.67
Rot. Bonds7

About 4-(3-chlorophenyl)-2,6-dimethyl-5-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propoxycarbonyl]-1,4-dihydropyridine-3-carboxylic acid

4-(3-chlorophenyl)-2,6-dimethyl-5-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propoxycarbonyl]-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 86590787) has the molecular formula C38H37ClN2O4 and a molecular weight of 621.18 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-2,6-dimethyl-5-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propoxycarbonyl]-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-chlorophenyl)-2,6-dimethyl-5-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propoxycarbonyl]-1,4-dihydropyridine-3-carboxylic acid
PubChem CID86590787
Molecular FormulaC38H37ClN2O4
Molecular Weight621.18 g/mol
Exact Mass620.24
IUPAC Name4-(3-chlorophenyl)-2,6-dimethyl-5-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propoxycarbonyl]-1,4-dihydropyridine-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc(Cl)c2)C(C(=O)OCCCN2CCC(=C3c4ccccc4C=Cc4ccccc43)CC2)=C(C)N1
InChIInChI=1S/C38H37ClN2O4/c1-24-33(37(42)43)36(29-11-7-12-30(39)23-29)34(25(2)40-24)38(44)45-22-8-19-41-20-17-28(18-21-41)35-31-13-5-3-9-26(31)15-16-27-10-4-6-14-32(27)35/h3-7,9-16,23,36,40H,8,17-22H2,1-2H3,(H,42,43)
InChIKeyPXTMYVYDZMNERJ-UHFFFAOYSA-N
XLogP7.67
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.18
LogP ≤ 57.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(3-chlorophenyl)-2,6-dimethyl-5-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propoxycarbonyl]-1,4-dihydropyridine-3-carboxylic acid with MolForge

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Related Compounds

4-(3-chlorophenyl)-2,6-dimethyl-5-(3-phenylprop-2-ynoxycarbonyl)-1,4-dihydropyridine-3-carboxylic acid
CID 22949265
4-(3-chlorophenyl)-5-(3,3-diphenylpropoxycarbonyl)-2-methyl-6-(2-pyrrolidin-1-ylethoxymethyl)-1,4-dihydropyridine-3-carboxylic acid
CID 58913068
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
5-benzhydryloxycarbonyl-4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 58913030
5-O-(2-cyanoethyl) 3-O-(4,4-diphenylbutyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70119641
[(E)-3-phenylprop-2-enyl] 4-(3-chlorophenyl)-2,6-dimethyl-5-(3-morpholin-4-ylpropylcarbamoyl)-1,4-dihydropyridine-3-carboxylate
CID 22949177
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
5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 3-O-methyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 6918097
4-(3-chlorophenyl)-2,6-dimethyl-5-(4-phenylpiperazine-1-carbonyl)-1,4-dihydropyridine-3-carboxylic acid
CID 18318320
3-O-[3-(4-benzhydrylpiperazin-1-yl)propyl] 5-O-(3-nitrooxypropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10078532
4-(3-chlorophenyl)-5-[(E)-3-(2-methoxyphenyl)prop-2-enoxy]carbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 22949270

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-2,6-dimethyl-5-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propoxycarbonyl]-1,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 4-(3-chlorophenyl)-2,6-dimethyl-5-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propoxycarbonyl]-1,4-dihydropyridine-3-carboxylic acid (CID 86590787) is 4-(3-chlorophenyl)-2,6-dimethyl-5-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propoxycarbonyl]-1,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 4-(3-chlorophenyl)-2,6-dimethyl-5-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propoxycarbonyl]-1,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 4-(3-chlorophenyl)-2,6-dimethyl-5-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propoxycarbonyl]-1,4-dihydropyridine-3-carboxylic acid is CC1=C(C(=O)O)C(c2cccc(Cl)c2)C(C(=O)OCCCN2CCC(=C3c4ccccc4C=Cc4ccccc43)CC2)=C(C)N1.
What is the InChIKey of 4-(3-chlorophenyl)-2,6-dimethyl-5-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propoxycarbonyl]-1,4-dihydropyridine-3-carboxylic acid?
The InChIKey is PXTMYVYDZMNERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37ClN2O4/c1-24-33(37(42)43)36(29-11-7-12-30(39)23-29)34(25(2)40-24)38(44)45-22-8-19-41-20-17-28(18-21-41)35-31-13-5-3-9-26(31)15-16-27-10-4-6-14-32(27)35/h3-7,9-16,23,36,40H,8,17-22H2,1-2H3,(H,42,43).
What are the key properties of 4-(3-chlorophenyl)-2,6-dimethyl-5-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propoxycarbonyl]-1,4-dihydropyridine-3-carboxylic acid?
4-(3-chlorophenyl)-2,6-dimethyl-5-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propoxycarbonyl]-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 621.18 g/mol, XLogP of 7.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-2,6-dimethyl-5-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propoxycarbonyl]-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 86590787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).