tripyridin-2-ylmethyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate;hydrochloride

C35H36ClN5O2 — CID 142756087

IUPACtripyridin-2-ylmethyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate;hydrochloride
SMILESCc1ccc(-c2c(CN)c(CC(C)C)nc(C)c2C(=O)OC(c2ccccn2)(c2ccccn2)c2ccccn2)cc1.Cl
InChIInChI=1S/C35H35N5O2.ClH/c1-23(2)21-28-27(22-36)33(26-16-14-24(3)15-17-26)32(25(4)40-28)34(41)42-35(29-11-5-8-18-37-29,30-12-6-9-19-38-30)31-13-7-10-20-39-31;/h5-20,23H,21-22,36H2,1-4H3;1H
InChIKeyOETMDWMDZMUPOJ-UHFFFAOYSA-N
MW594.16 g/mol
LogP6.78
Rot. Bonds9

About tripyridin-2-ylmethyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate;hydrochloride

tripyridin-2-ylmethyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate;hydrochloride (PubChem CID 142756087) has the molecular formula C35H36ClN5O2 and a molecular weight of 594.16 g/mol. Its IUPAC name is tripyridin-2-ylmethyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nametripyridin-2-ylmethyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate;hydrochloride
PubChem CID142756087
Molecular FormulaC35H36ClN5O2
Molecular Weight594.16 g/mol
Exact Mass593.26
IUPAC Nametripyridin-2-ylmethyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate;hydrochloride
SMILESCc1ccc(-c2c(CN)c(CC(C)C)nc(C)c2C(=O)OC(c2ccccn2)(c2ccccn2)c2ccccn2)cc1.Cl
InChIInChI=1S/C35H35N5O2.ClH/c1-23(2)21-28-27(22-36)33(26-16-14-24(3)15-17-26)32(25(4)40-28)34(41)42-35(29-11-5-8-18-37-29,30-12-6-9-19-38-30)31-13-7-10-20-39-31;/h5-20,23H,21-22,36H2,1-4H3;1H
InChIKeyOETMDWMDZMUPOJ-UHFFFAOYSA-N
XLogP6.78
TPSA103.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.16
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 4-[[4-(morpholin-4-ylmethyl)cyclohexyl]amino]-6-pyridin-4-yl-1,5-naphthyridine-3-carboxylate
CID 171345850
Isopropyl 2-(3-isopropoxycarbonyl-2-pyridyl)pyridine-3-carboxylate; ruthenium
CID 49771542
ethyl 6-[(3R,5S)-3,5-bis(3-ethoxycarbonyl-4-pyridinyl)cyclohexyl]pyridine-3-carboxylate
CID 17759360
Diethyl 2,2'-bipyridine-4,4'-dicarboxylate
CID 139049162
5-Carbamoyl-2-[2-(4-fluoro-phenyl)-ethyl]-6-isobutyl-4-{4-[(pyridine-3-ylmethyl)-carbamoyl]-phenyl}-nicotinic acid ethyl ester
CID 24999908
Ethyl 5-carbamoyl-2-[2-(4-fluorophenyl)ethyl]-6-propyl-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]pyridine-3-carboxylate
CID 24999910
Methyl 4-(aminomethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 4-cyano-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;hydrochloride
CID 160419664
methyl 4-(aminomethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 4-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;hydrochloride
CID 160542200
Ethyl 2-phenyl-6-pyridin-2-ylpyridine-4-carboxylate
CID 139126464
Methyl 6-(5-methoxycarbonyl-6-pyridin-2-yl-2-pyridinyl)-2-pyridin-2-ylpyridine-3-carboxylate
CID 168331329
Methyl 2-methyl-6-phenyl-5-pyridin-2-ylpyridine-3-carboxylate
CID 15896708
[3-(2,5-Dimethylphenyl)-5-methyl-2-oxo-6-pyridin-2-ylpyran-4-yl] 6-methylpyridine-3-carboxylate
CID 21138085

Frequently Asked Questions

What is the IUPAC name of tripyridin-2-ylmethyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate;hydrochloride?
The IUPAC name of tripyridin-2-ylmethyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate;hydrochloride (CID 142756087) is tripyridin-2-ylmethyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate;hydrochloride.
What is the SMILES notation for tripyridin-2-ylmethyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate;hydrochloride?
The canonical SMILES for tripyridin-2-ylmethyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate;hydrochloride is Cc1ccc(-c2c(CN)c(CC(C)C)nc(C)c2C(=O)OC(c2ccccn2)(c2ccccn2)c2ccccn2)cc1.Cl.
What is the InChIKey of tripyridin-2-ylmethyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate;hydrochloride?
The InChIKey is OETMDWMDZMUPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N5O2.ClH/c1-23(2)21-28-27(22-36)33(26-16-14-24(3)15-17-26)32(25(4)40-28)34(41)42-35(29-11-5-8-18-37-29,30-12-6-9-19-38-30)31-13-7-10-20-39-31;/h5-20,23H,21-22,36H2,1-4H3;1H.
What are the key properties of tripyridin-2-ylmethyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate;hydrochloride?
tripyridin-2-ylmethyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate;hydrochloride has a molecular weight of 594.16 g/mol, XLogP of 6.78, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tripyridin-2-ylmethyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate;hydrochloride is sourced from PubChem (CID 142756087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).