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

C35H36ClN5O2 — CID 142756064

IUPACtripyridin-3-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(c2cccnc2)(c2cccnc2)c2cccnc2)cc1.Cl
InChIInChI=1S/C35H35N5O2.ClH/c1-23(2)18-31-30(19-36)33(26-13-11-24(3)12-14-26)32(25(4)40-31)34(41)42-35(27-8-5-15-37-20-27,28-9-6-16-38-21-28)29-10-7-17-39-22-29;/h5-17,20-23H,18-19,36H2,1-4H3;1H
InChIKeyFOHNUJLFYJBPLW-UHFFFAOYSA-N
MW594.16 g/mol
LogP6.78
Rot. Bonds9

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

tripyridin-3-ylmethyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate;hydrochloride (PubChem CID 142756064) has the molecular formula C35H36ClN5O2 and a molecular weight of 594.16 g/mol. Its IUPAC name is tripyridin-3-ylmethyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nametripyridin-3-ylmethyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate;hydrochloride
PubChem CID142756064
Molecular FormulaC35H36ClN5O2
Molecular Weight594.16 g/mol
Exact Mass593.26
IUPAC Nametripyridin-3-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(c2cccnc2)(c2cccnc2)c2cccnc2)cc1.Cl
InChIInChI=1S/C35H35N5O2.ClH/c1-23(2)18-31-30(19-36)33(26-13-11-24(3)12-14-26)32(25(4)40-31)34(41)42-35(27-8-5-15-37-20-27,28-9-6-16-38-21-28)29-10-7-17-39-22-29;/h5-17,20-23H,18-19,36H2,1-4H3;1H
InChIKeyFOHNUJLFYJBPLW-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

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

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Launch Full Analysis

Related Compounds

Methyl 6-(4,4'-di-tert-butyl-2'-(5-fluoropyridin-2-yl)-[1,1'-biphenyl]-2-yl)nicotinate
CID 155908909
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 6-[[5-carbamoyl-4-[[4-(trifluoromethyl)-3-pyridinyl]methylamino]-2-pyridinyl]methyl]pyridine-3-carboxylate
CID 58440088
3-(Dimethylamino)-2-[6-(trifluoromethyl)-3-pyridinyl]prop-1-en-1-one;ethyl 2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate
CID 87718401
(2,2,6,6-tetramethylpiperidin-4-yl) 6-[(E)-1,2-difluoro-2-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylcyclohexyl]ethenyl]pyridine-3-carboxylate
CID 118874339
(2,2,6,6-tetramethylpiperidin-4-yl) 6-[(E)-1,2-difluoro-2-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]ethenyl]pyridine-3-carboxylate
CID 118874528
Methyl 6-[2-[3-[2-(aminomethyl)-5-[2-(3-fluoro-4-pyridinyl)acetyl]phenyl]phenyl]acetyl]pyridine-3-carboxylate
CID 147596080
ethyl 5-[(Z)-2-fluoro-2-(5-pyridin-2-yl-3-pyridinyl)ethenyl]-6-methylpyridine-3-carboxylate
CID 156753021

Frequently Asked Questions

What is the IUPAC name of tripyridin-3-ylmethyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate;hydrochloride?
The IUPAC name of tripyridin-3-ylmethyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate;hydrochloride (CID 142756064) is tripyridin-3-ylmethyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate;hydrochloride.
What is the SMILES notation for tripyridin-3-ylmethyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate;hydrochloride?
The canonical SMILES for tripyridin-3-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(c2cccnc2)(c2cccnc2)c2cccnc2)cc1.Cl.
What is the InChIKey of tripyridin-3-ylmethyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate;hydrochloride?
The InChIKey is FOHNUJLFYJBPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N5O2.ClH/c1-23(2)18-31-30(19-36)33(26-13-11-24(3)12-14-26)32(25(4)40-31)34(41)42-35(27-8-5-15-37-20-27,28-9-6-16-38-21-28)29-10-7-17-39-22-29;/h5-17,20-23H,18-19,36H2,1-4H3;1H.
What are the key properties of tripyridin-3-ylmethyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate;hydrochloride?
tripyridin-3-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-3-ylmethyl 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate;hydrochloride is sourced from PubChem (CID 142756064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).