ethyl 6-(cyclohexylamino)-4-[4-(hydroxymethyl)piperidin-1-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate

C24H38N4O3 — CID 129033862

IUPACethyl 6-(cyclohexylamino)-4-[4-(hydroxymethyl)piperidin-1-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate
SMILES[H]/N=C(/c1c(N2CCC(CO)CC2)cc(C(=O)OCC)nc1NC1CCCCC1)C(C)C
InChIInChI=1S/C24H38N4O3/c1-4-31-24(30)19-14-20(28-12-10-17(15-29)11-13-28)21(22(25)16(2)3)23(27-19)26-18-8-6-5-7-9-18/h14,16-18,25,29H,4-13,15H2,1-3H3,(H,26,27)/b25-22+
InChIKeyQENJXFAMBHWCCG-YYDJUVGSSA-N
MW430.59 g/mol
LogP4.24
Rot. Bonds8

About ethyl 6-(cyclohexylamino)-4-[4-(hydroxymethyl)piperidin-1-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate

ethyl 6-(cyclohexylamino)-4-[4-(hydroxymethyl)piperidin-1-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate (PubChem CID 129033862) has the molecular formula C24H38N4O3 and a molecular weight of 430.59 g/mol. Its IUPAC name is ethyl 6-(cyclohexylamino)-4-[4-(hydroxymethyl)piperidin-1-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(cyclohexylamino)-4-[4-(hydroxymethyl)piperidin-1-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate
PubChem CID129033862
Molecular FormulaC24H38N4O3
Molecular Weight430.59 g/mol
Exact Mass430.29
IUPAC Nameethyl 6-(cyclohexylamino)-4-[4-(hydroxymethyl)piperidin-1-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate
SMILES[H]/N=C(/c1c(N2CCC(CO)CC2)cc(C(=O)OCC)nc1NC1CCCCC1)C(C)C
InChIInChI=1S/C24H38N4O3/c1-4-31-24(30)19-14-20(28-12-10-17(15-29)11-13-28)21(22(25)16(2)3)23(27-19)26-18-8-6-5-7-9-18/h14,16-18,25,29H,4-13,15H2,1-3H3,(H,26,27)/b25-22+
InChIKeyQENJXFAMBHWCCG-YYDJUVGSSA-N
XLogP4.24
TPSA98.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl 6-(cyclohexylamino)-4-[4-(hydroxymethyl)piperidin-1-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate with MolForge

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Related Compounds

ethyl 6-(cyclobutylmethylamino)-4-[4-(methoxymethyl)piperidin-1-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate
CID 129023697
ethyl 6-(cyclohexylamino)-5-(2-methylpropanimidoyl)-4-(2-methylpyrazol-3-yl)pyridine-2-carboxylate
CID 129033621
ethyl 4-[4-(methoxymethyl)piperidin-1-yl]-6-(3-methylanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate
CID 129024045
4-[2-(cyclohexylamino)-6-ethoxycarbonyl-3-(C-propan-2-yloxycarbonimidoyl)-4-pyridinyl]benzoic acid
CID 145290047
ethyl 6-[[1-(cyanomethyl)pyrrolidin-3-yl]amino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylate
CID 129033597
4-[4-(fluoromethyl)piperidin-1-yl]-6-(3-methylanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid
CID 129024089
6-[(2-bromo-4-pyridinyl)amino]-4-(4-methoxypiperidin-1-yl)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid
CID 145290611
ethyl 1-cyclohexyl-4-(4-methoxypiperidin-1-yl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate
CID 126743457
6-(cyclohexylamino)-5-(2-methylpropanimidoyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)pyridine-2-carboxylic acid
CID 129023727
ethyl 6-[(2-chloro-6-methyl-4-pyridinyl)amino]-5-(cyclobutanecarboximidoyl)-4-[4-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylate
CID 129024227
ethyl 6-(3,5-difluoroanilino)-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylate
CID 129033384
6-(3-methylanilino)-5-(2-methylpropanimidoyl)-4-(4-methylsulfanylpiperidin-1-yl)pyridine-2-carboxylic acid
CID 145290643

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(cyclohexylamino)-4-[4-(hydroxymethyl)piperidin-1-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate?
The IUPAC name of ethyl 6-(cyclohexylamino)-4-[4-(hydroxymethyl)piperidin-1-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate (CID 129033862) is ethyl 6-(cyclohexylamino)-4-[4-(hydroxymethyl)piperidin-1-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-(cyclohexylamino)-4-[4-(hydroxymethyl)piperidin-1-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-(cyclohexylamino)-4-[4-(hydroxymethyl)piperidin-1-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate is [H]/N=C(/c1c(N2CCC(CO)CC2)cc(C(=O)OCC)nc1NC1CCCCC1)C(C)C.
What is the InChIKey of ethyl 6-(cyclohexylamino)-4-[4-(hydroxymethyl)piperidin-1-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate?
The InChIKey is QENJXFAMBHWCCG-YYDJUVGSSA-N. The full InChI is InChI=1S/C24H38N4O3/c1-4-31-24(30)19-14-20(28-12-10-17(15-29)11-13-28)21(22(25)16(2)3)23(27-19)26-18-8-6-5-7-9-18/h14,16-18,25,29H,4-13,15H2,1-3H3,(H,26,27)/b25-22+.
What are the key properties of ethyl 6-(cyclohexylamino)-4-[4-(hydroxymethyl)piperidin-1-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate?
ethyl 6-(cyclohexylamino)-4-[4-(hydroxymethyl)piperidin-1-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate has a molecular weight of 430.59 g/mol, XLogP of 4.24, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(cyclohexylamino)-4-[4-(hydroxymethyl)piperidin-1-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate is sourced from PubChem (CID 129033862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).