N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxamide;tert-butyl N-[5-[[[2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate;methane;hydrochloride

C48H53Cl3N14O4 — CID 157186301

IUPACN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxamide;tert-butyl N-[5-[[[2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate;methane;hydrochloride
SMILESC.Cc1cc(N)nc(C)c1CNC(=O)c1cnn(Cc2ccc3ncc(Cl)cc3c2)n1.Cc1cc(NC(=O)OC(C)(C)C)nc(C)c1CNC(=O)c1cnn(Cc2ccc3ncc(Cl)cc3c2)n1.Cl
InChIInChI=1S/C26H28ClN7O3.C21H20ClN7O.CH4.ClH/c1-15-8-23(32-25(36)37-26(3,4)5)31-16(2)20(15)12-29-24(35)22-13-30-34(33-22)14-17-6-7-21-18(9-17)10-19(27)11-28-21;1-12-5-20(23)27-13(2)17(12)9-25-21(30)19-10-26-29(28-19)11-14-3-4-18-15(6-14)7-16(22)8-24-18;;/h6-11,13H,12,14H2,1-5H3,(H,29,35)(H,31,32,36);3-8,10H,9,11H2,1-2H3,(H2,23,27)(H,25,30);1H4;1H
InChIKeySFYOEOQNEZBOJS-UHFFFAOYSA-N
MW996.40 g/mol
LogP8.93
Rot. Bonds11

About N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxamide;tert-butyl N-[5-[[[2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate;methane;hydrochloride

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxamide;tert-butyl N-[5-[[[2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate;methane;hydrochloride (PubChem CID 157186301) has the molecular formula C48H53Cl3N14O4 and a molecular weight of 996.40 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxamide;tert-butyl N-[5-[[[2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate;methane;hydrochloride.

Molecular Properties

Compound NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxamide;tert-butyl N-[5-[[[2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate;methane;hydrochloride
PubChem CID157186301
Molecular FormulaC48H53Cl3N14O4
Molecular Weight996.40 g/mol
Exact Mass994.34
IUPAC NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxamide;tert-butyl N-[5-[[[2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate;methane;hydrochloride
SMILESC.Cc1cc(N)nc(C)c1CNC(=O)c1cnn(Cc2ccc3ncc(Cl)cc3c2)n1.Cc1cc(NC(=O)OC(C)(C)C)nc(C)c1CNC(=O)c1cnn(Cc2ccc3ncc(Cl)cc3c2)n1.Cl
InChIInChI=1S/C26H28ClN7O3.C21H20ClN7O.CH4.ClH/c1-15-8-23(32-25(36)37-26(3,4)5)31-16(2)20(15)12-29-24(35)22-13-30-34(33-22)14-17-6-7-21-18(9-17)10-19(27)11-28-21;1-12-5-20(23)27-13(2)17(12)9-25-21(30)19-10-26-29(28-19)11-14-3-4-18-15(6-14)7-16(22)8-24-18;;/h6-11,13H,12,14H2,1-5H3,(H,29,35)(H,31,32,36);3-8,10H,9,11H2,1-2H3,(H2,23,27)(H,25,30);1H4;1H
InChIKeySFYOEOQNEZBOJS-UHFFFAOYSA-N
XLogP8.93
TPSA235.53 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500996.40
LogP ≤ 58.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxamide;tert-butyl N-[5-[[[2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate;methane;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-Butyl 5-((1-((3-chloroquinolin-6-yl)methyl)-1H-pyrazole-4-carboxamido)methyl)-4,6-dimethylpyridin-2-ylcarbamate
CID 58081248
N-((6-Amino-4-chloro-2-methylpyridin-3-yl)methyl)-1-((2-methylquinolin-6-yl)methyl)-1H-1,2,3-triazole-4-carboxamide
CID 56836060
US10301284, Example 115
CID 134178693
US10301284, Example 10
CID 134177973
US10301284, Example 95
CID 134178112
US10301284, Example 21
CID 134178483
3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-N-(1-pyridin-2-ylethyl)pyrazine-2-carboxamide
CID 154604746
tert-butyl N-[5-[[[5-carbamoyl-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
CID 138658606
tert-butyl N-[5-[[[3-acetyl-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
CID 139341052
3-amino-N-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-5-(1-methylpyrazol-3-yl)-6-quinolin-6-ylpyrazine-2-carboxamide
CID 154604650
3-amino-N-[(1R)-1-(3-chloro-2-pyridinyl)ethyl]-6-(3-fluoroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide
CID 154604698
3-amino-N-[(1R)-1-(5-chloro-2-pyridinyl)ethyl]-6-(3-fluoroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide
CID 154604710

Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxamide;tert-butyl N-[5-[[[2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate;methane;hydrochloride?
The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxamide;tert-butyl N-[5-[[[2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate;methane;hydrochloride (CID 157186301) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxamide;tert-butyl N-[5-[[[2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate;methane;hydrochloride.
What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxamide;tert-butyl N-[5-[[[2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate;methane;hydrochloride?
The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxamide;tert-butyl N-[5-[[[2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate;methane;hydrochloride is C.Cc1cc(N)nc(C)c1CNC(=O)c1cnn(Cc2ccc3ncc(Cl)cc3c2)n1.Cc1cc(NC(=O)OC(C)(C)C)nc(C)c1CNC(=O)c1cnn(Cc2ccc3ncc(Cl)cc3c2)n1.Cl.
What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxamide;tert-butyl N-[5-[[[2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate;methane;hydrochloride?
The InChIKey is SFYOEOQNEZBOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN7O3.C21H20ClN7O.CH4.ClH/c1-15-8-23(32-25(36)37-26(3,4)5)31-16(2)20(15)12-29-24(35)22-13-30-34(33-22)14-17-6-7-21-18(9-17)10-19(27)11-28-21;1-12-5-20(23)27-13(2)17(12)9-25-21(30)19-10-26-29(28-19)11-14-3-4-18-15(6-14)7-16(22)8-24-18;;/h6-11,13H,12,14H2,1-5H3,(H,29,35)(H,31,32,36);3-8,10H,9,11H2,1-2H3,(H2,23,27)(H,25,30);1H4;1H.
What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxamide;tert-butyl N-[5-[[[2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate;methane;hydrochloride?
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxamide;tert-butyl N-[5-[[[2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate;methane;hydrochloride has a molecular weight of 996.40 g/mol, XLogP of 8.93, 11 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxamide;tert-butyl N-[5-[[[2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate;methane;hydrochloride is sourced from PubChem (CID 157186301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).