2,6-dimethyl-4-[3-[3-(2-naphthalen-1-ylpiperidin-1-yl)propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid

C34H38N4O5 — CID 22911546

IUPAC2,6-dimethyl-4-[3-[3-(2-naphthalen-1-ylpiperidin-1-yl)propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc(NC(=O)NCCCN3CCCCC3c3cccc4ccccc34)c2)C(C(=O)O)=C(C)N1
InChIInChI=1S/C34H38N4O5/c1-21-29(32(39)40)31(30(33(41)42)22(2)36-21)24-12-7-13-25(20-24)37-34(43)35-17-9-19-38-18-6-5-16-28(38)27-15-8-11-23-10-3-4-14-26(23)27/h3-4,7-8,10-15,20,28,31,36H,5-6,9,16-19H2,1-2H3,(H,39,40)(H,41,42)(H2,35,37,43)
InChIKeyUEGAOPIUCMRGGC-UHFFFAOYSA-N
MW582.70 g/mol
LogP5.98
Rot. Bonds9

About 2,6-dimethyl-4-[3-[3-(2-naphthalen-1-ylpiperidin-1-yl)propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid

2,6-dimethyl-4-[3-[3-(2-naphthalen-1-ylpiperidin-1-yl)propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 22911546) has the molecular formula C34H38N4O5 and a molecular weight of 582.70 g/mol. Its IUPAC name is 2,6-dimethyl-4-[3-[3-(2-naphthalen-1-ylpiperidin-1-yl)propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2,6-dimethyl-4-[3-[3-(2-naphthalen-1-ylpiperidin-1-yl)propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
PubChem CID22911546
Molecular FormulaC34H38N4O5
Molecular Weight582.70 g/mol
Exact Mass582.28
IUPAC Name2,6-dimethyl-4-[3-[3-(2-naphthalen-1-ylpiperidin-1-yl)propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc(NC(=O)NCCCN3CCCCC3c3cccc4ccccc34)c2)C(C(=O)O)=C(C)N1
InChIInChI=1S/C34H38N4O5/c1-21-29(32(39)40)31(30(33(41)42)22(2)36-21)24-12-7-13-25(20-24)37-34(43)35-17-9-19-38-18-6-5-16-28(38)27-15-8-11-23-10-3-4-14-26(23)27/h3-4,7-8,10-15,20,28,31,36H,5-6,9,16-19H2,1-2H3,(H,39,40)(H,41,42)(H2,35,37,43)
InChIKeyUEGAOPIUCMRGGC-UHFFFAOYSA-N
XLogP5.98
TPSA131.00 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.70
LogP ≤ 55.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,6-dimethyl-4-[3-[3-(4-naphthalen-1-ylpiperidin-1-yl)propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 22911561
4-[3-[3-(4-cyclopentylpiperazin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 18403295
4-[3-[3-(4-benzylpiperazin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 19044243
2,6-dimethyl-4-[3-[3-(4-phenylpiperazin-1-yl)propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 19044267
2,6-dimethyl-4-[3-[3-[4-(2-methylpropyl)piperazin-1-yl]propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 18403299
2,6-dimethyl-4-[3-[3-[4-(3-prop-2-ynoxyphenyl)piperidin-1-yl]propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 22911563
1-(3-methylphenyl)-3-[3-(2-methylpiperidin-1-yl)propyl]urea
CID 51244180
4-[3-[3-(4-cyclohexylpiperazin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1H-pyrazine-3,5-dicarboxylic acid
CID 21263966
1-(3-chlorophenyl)-3-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]urea
CID 95706022
1-(3-chlorophenyl)-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]urea
CID 95706023
4-[3-[[2-[3-(4-cyclohexylpiperazin-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 18460711
1-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3-phenylurea
CID 97016233

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-[3-[3-(2-naphthalen-1-ylpiperidin-1-yl)propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid?
The IUPAC name of 2,6-dimethyl-4-[3-[3-(2-naphthalen-1-ylpiperidin-1-yl)propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid (CID 22911546) is 2,6-dimethyl-4-[3-[3-(2-naphthalen-1-ylpiperidin-1-yl)propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2,6-dimethyl-4-[3-[3-(2-naphthalen-1-ylpiperidin-1-yl)propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2,6-dimethyl-4-[3-[3-(2-naphthalen-1-ylpiperidin-1-yl)propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid is CC1=C(C(=O)O)C(c2cccc(NC(=O)NCCCN3CCCCC3c3cccc4ccccc34)c2)C(C(=O)O)=C(C)N1.
What is the InChIKey of 2,6-dimethyl-4-[3-[3-(2-naphthalen-1-ylpiperidin-1-yl)propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid?
The InChIKey is UEGAOPIUCMRGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O5/c1-21-29(32(39)40)31(30(33(41)42)22(2)36-21)24-12-7-13-25(20-24)37-34(43)35-17-9-19-38-18-6-5-16-28(38)27-15-8-11-23-10-3-4-14-26(23)27/h3-4,7-8,10-15,20,28,31,36H,5-6,9,16-19H2,1-2H3,(H,39,40)(H,41,42)(H2,35,37,43).
What are the key properties of 2,6-dimethyl-4-[3-[3-(2-naphthalen-1-ylpiperidin-1-yl)propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid?
2,6-dimethyl-4-[3-[3-(2-naphthalen-1-ylpiperidin-1-yl)propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid has a molecular weight of 582.70 g/mol, XLogP of 5.98, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-[3-[3-(2-naphthalen-1-ylpiperidin-1-yl)propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 22911546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).