dimethyl 4-[4-[3-(4-cyclohexylpiperidin-1-yl)propylcarbamoylamino]butyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C30H50N4O5 — CID 10280696

IUPACdimethyl 4-[4-[3-(4-cyclohexylpiperidin-1-yl)propylcarbamoylamino]butyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1CCCCNC(=O)NCCCN1CCC(C2CCCCC2)CC1
InChIInChI=1S/C30H50N4O5/c1-21-26(28(35)38-3)25(27(22(2)33-21)29(36)39-4)13-8-9-16-31-30(37)32-17-10-18-34-19-14-24(15-20-34)23-11-6-5-7-12-23/h23-25,33H,5-20H2,1-4H3,(H2,31,32,37)
InChIKeyYYHMXSHBSZWFIU-UHFFFAOYSA-N
MW546.75 g/mol
LogP4.25
Rot. Bonds12

About dimethyl 4-[4-[3-(4-cyclohexylpiperidin-1-yl)propylcarbamoylamino]butyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

dimethyl 4-[4-[3-(4-cyclohexylpiperidin-1-yl)propylcarbamoylamino]butyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 10280696) has the molecular formula C30H50N4O5 and a molecular weight of 546.75 g/mol. Its IUPAC name is dimethyl 4-[4-[3-(4-cyclohexylpiperidin-1-yl)propylcarbamoylamino]butyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[4-[3-(4-cyclohexylpiperidin-1-yl)propylcarbamoylamino]butyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID10280696
Molecular FormulaC30H50N4O5
Molecular Weight546.75 g/mol
Exact Mass546.38
IUPAC Namedimethyl 4-[4-[3-(4-cyclohexylpiperidin-1-yl)propylcarbamoylamino]butyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1CCCCNC(=O)NCCCN1CCC(C2CCCCC2)CC1
InChIInChI=1S/C30H50N4O5/c1-21-26(28(35)38-3)25(27(22(2)33-21)29(36)39-4)13-8-9-16-31-30(37)32-17-10-18-34-19-14-24(15-20-34)23-11-6-5-7-12-23/h23-25,33H,5-20H2,1-4H3,(H2,31,32,37)
InChIKeyYYHMXSHBSZWFIU-UHFFFAOYSA-N
XLogP4.25
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.75
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 4-[(1S,3R)-3-[3-(4-cyclohexylpiperazin-1-yl)propylcarbamoyl]cyclopentyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 131737244
1-octadecyl-3-(3-piperidin-1-ylpropyl)urea
CID 139652296
1-pentyl-3-(6-piperidin-1-ylhexyl)urea
CID 58599050
methyl (4S)-5-[3-(4-benzhydrylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 102062412
dimethyl 4-[4-fluoro-3-[3-[4-(3-methylbutylamino)piperidin-1-yl]propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10281910
4-[3-[3-(4-cyclohexylpiperazin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1H-pyrazine-3,5-dicarboxylic acid
CID 21263966
dimethyl 4-[3-[3-[4-(3-methoxyphenyl)piperidin-1-yl]propylcarbamoyl]cyclopentyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10144521
4-[3-[3-(4-cyclopentylpiperazin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 18403295
methyl (4S)-5-[3-(4-benzhydrylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 102062417
1-cyclohexyl-3-(5-piperidin-1-ylpentyl)urea
CID 110446919
methyl N-(4-piperidin-1-ylbutyl)carbamate
CID 97356284
1-(2-piperidin-1-ylethyl)-3-tetradecylurea
CID 139652340

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[4-[3-(4-cyclohexylpiperidin-1-yl)propylcarbamoylamino]butyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-[4-[3-(4-cyclohexylpiperidin-1-yl)propylcarbamoylamino]butyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 10280696) is dimethyl 4-[4-[3-(4-cyclohexylpiperidin-1-yl)propylcarbamoylamino]butyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-[4-[3-(4-cyclohexylpiperidin-1-yl)propylcarbamoylamino]butyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-[4-[3-(4-cyclohexylpiperidin-1-yl)propylcarbamoylamino]butyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1CCCCNC(=O)NCCCN1CCC(C2CCCCC2)CC1.
What is the InChIKey of dimethyl 4-[4-[3-(4-cyclohexylpiperidin-1-yl)propylcarbamoylamino]butyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is YYHMXSHBSZWFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50N4O5/c1-21-26(28(35)38-3)25(27(22(2)33-21)29(36)39-4)13-8-9-16-31-30(37)32-17-10-18-34-19-14-24(15-20-34)23-11-6-5-7-12-23/h23-25,33H,5-20H2,1-4H3,(H2,31,32,37).
What are the key properties of dimethyl 4-[4-[3-(4-cyclohexylpiperidin-1-yl)propylcarbamoylamino]butyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 4-[4-[3-(4-cyclohexylpiperidin-1-yl)propylcarbamoylamino]butyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 546.75 g/mol, XLogP of 4.25, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[4-[3-(4-cyclohexylpiperidin-1-yl)propylcarbamoylamino]butyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 10280696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).