N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1H-1,2,4-triazole-3-carboxamide;3-chloroquinoline-6-carboxylic acid;methane;methyl 3-chloroquinoline-6-carboxylate

C44H42Cl3N9O5 — CID 159945990

IUPACN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1H-1,2,4-triazole-3-carboxamide;3-chloroquinoline-6-carboxylic acid;methane;methyl 3-chloroquinoline-6-carboxylate
SMILESC.C.COC(=O)c1ccc2ncc(Cl)cc2c1.Cc1cc(N)nc(C)c1CNC(=O)c1n[nH]c(Cc2ccc3ncc(Cl)cc3c2)n1.O=C(O)c1ccc2ncc(Cl)cc2c1
InChIInChI=1S/C21H20ClN7O.C11H8ClNO2.C10H6ClNO2.2CH4/c1-11-5-18(23)26-12(2)16(11)10-25-21(30)20-27-19(28-29-20)7-13-3-4-17-14(6-13)8-15(22)9-24-17;1-15-11(14)7-2-3-10-8(4-7)5-9(12)6-13-10;11-8-4-7-3-6(10(13)14)1-2-9(7)12-5-8;;/h3-6,8-9H,7,10H2,1-2H3,(H2,23,26)(H,25,30)(H,27,28,29);2-6H,1H3;1-5H,(H,13,14);2*1H4
InChIKeyOBMMRWKKVXVFBE-UHFFFAOYSA-N
MW883.24 g/mol
LogP9.65
Rot. Bonds7

About N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1H-1,2,4-triazole-3-carboxamide;3-chloroquinoline-6-carboxylic acid;methane;methyl 3-chloroquinoline-6-carboxylate

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1H-1,2,4-triazole-3-carboxamide;3-chloroquinoline-6-carboxylic acid;methane;methyl 3-chloroquinoline-6-carboxylate (PubChem CID 159945990) has the molecular formula C44H42Cl3N9O5 and a molecular weight of 883.24 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1H-1,2,4-triazole-3-carboxamide;3-chloroquinoline-6-carboxylic acid;methane;methyl 3-chloroquinoline-6-carboxylate.

Molecular Properties

Compound NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1H-1,2,4-triazole-3-carboxamide;3-chloroquinoline-6-carboxylic acid;methane;methyl 3-chloroquinoline-6-carboxylate
PubChem CID159945990
Molecular FormulaC44H42Cl3N9O5
Molecular Weight883.24 g/mol
Exact Mass881.24
IUPAC NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1H-1,2,4-triazole-3-carboxamide;3-chloroquinoline-6-carboxylic acid;methane;methyl 3-chloroquinoline-6-carboxylate
SMILESC.C.COC(=O)c1ccc2ncc(Cl)cc2c1.Cc1cc(N)nc(C)c1CNC(=O)c1n[nH]c(Cc2ccc3ncc(Cl)cc3c2)n1.O=C(O)c1ccc2ncc(Cl)cc2c1
InChIInChI=1S/C21H20ClN7O.C11H8ClNO2.C10H6ClNO2.2CH4/c1-11-5-18(23)26-12(2)16(11)10-25-21(30)20-27-19(28-29-20)7-13-3-4-17-14(6-13)8-15(22)9-24-17;1-15-11(14)7-2-3-10-8(4-7)5-9(12)6-13-10;11-8-4-7-3-6(10(13)14)1-2-9(7)12-5-8;;/h3-6,8-9H,7,10H2,1-2H3,(H2,23,26)(H,25,30)(H,27,28,29);2-6H,1H3;1-5H,(H,13,14);2*1H4
InChIKeyOBMMRWKKVXVFBE-UHFFFAOYSA-N
XLogP9.65
TPSA211.85 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500883.24
LogP ≤ 59.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1H-1,2,4-triazole-3-carboxamide;3-chloroquinoline-6-carboxylic acid;methane;methyl 3-chloroquinoline-6-carboxylate with MolForge

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Related Compounds

ethyl 3-chloro-4-[[7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-yl]amino]benzoate
CID 57876673
Methyl 4-[3-[[6-[1-[[8-chloro-6-[6-cyano-5-[[2-(4-methoxycarbonylanilino)-2-oxoethyl]amino]-3-(1-methylpyrazol-3-yl)pyrazin-2-yl]quinolin-3-yl]methyl]pyrazol-3-yl]-5-(8-chloroquinolin-6-yl)-3-cyanopyrazin-2-yl]amino]propanoylamino]benzoate
CID 156450041
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxamide;2-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylic acid;methyl 2-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylate
CID 158032408
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-6-methylpyridine-4-carboxamide;methyl 3-chloroquinoline-6-carboxylate;methyl quinoline-6-carboxylate
CID 158388310
1-[[5-[4-(3-chloroanilino)quinazolin-6-yl]pyridine-3-carbonyl]amino]-3-(2-piperidin-1-ylethyl)urea;5-[4-(3-chloroanilino)quinolin-6-yl]pyridine-3-carboxylic acid;5-[5-[4-(3-chloroanilino)quinolin-6-yl]-3-pyridinyl]-3H-1,3,4-oxadiazol-2-one;methyl 5-[4-(3-chloroanilino)quinolin-6-yl]pyridine-3-carboxylate
CID 158444190
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[[3-chloro-8-(2H-tetrazol-5-yl)quinolin-6-yl]methyl]pyridine-4-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;2-[[3-chloro-8-(2H-tetrazol-5-yl)quinolin-6-yl]methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;methane
CID 158573364
5-(aminomethyl)-6-methylpyridin-2-amine;bis(N-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[[3-chloro-8-(2H-tetrazol-5-yl)quinolin-6-yl]methyl]pyridine-4-carboxamide);2-[[3-chloro-8-(2H-tetrazol-5-yl)quinolin-6-yl]methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;methane
CID 158680984
Bis(6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylic acid);methane;methyl 6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate;oxolane
CID 158797512
lithium;N-[(3-chloropyrrolo[1,2-a]pyrimidin-6-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide;2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;methane;methyl 2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylate;hydroxide
CID 158838437
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[[3-chloro-8-(2H-tetrazol-5-yl)quinolin-6-yl]methyl]pyridine-4-carboxamide;methane;methyl 2-[(3-chloro-8-cyanoquinolin-6-yl)methyl]pyridine-4-carboxylate;methyl 2-[[3-chloro-8-(2H-tetrazol-5-yl)quinolin-6-yl]methyl]pyridine-4-carboxylate
CID 158870569
5-(aminomethyl)-6-methylpyridin-2-amine;N-[(6-amino-2-methyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-4H-pyrazole-3-carboxamide;N-[(6-amino-2-methyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1H-1,2,4-triazole-3-carboxamide;5-[(3-chloroquinolin-6-yl)methyl]-4H-pyrazole-3-carboxylic acid;methane;hydrochloride
CID 158886608
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxamide;2-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylic acid;methane;methyl 2-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylate
CID 158897930

Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1H-1,2,4-triazole-3-carboxamide;3-chloroquinoline-6-carboxylic acid;methane;methyl 3-chloroquinoline-6-carboxylate?
The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1H-1,2,4-triazole-3-carboxamide;3-chloroquinoline-6-carboxylic acid;methane;methyl 3-chloroquinoline-6-carboxylate (CID 159945990) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1H-1,2,4-triazole-3-carboxamide;3-chloroquinoline-6-carboxylic acid;methane;methyl 3-chloroquinoline-6-carboxylate.
What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1H-1,2,4-triazole-3-carboxamide;3-chloroquinoline-6-carboxylic acid;methane;methyl 3-chloroquinoline-6-carboxylate?
The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1H-1,2,4-triazole-3-carboxamide;3-chloroquinoline-6-carboxylic acid;methane;methyl 3-chloroquinoline-6-carboxylate is C.C.COC(=O)c1ccc2ncc(Cl)cc2c1.Cc1cc(N)nc(C)c1CNC(=O)c1n[nH]c(Cc2ccc3ncc(Cl)cc3c2)n1.O=C(O)c1ccc2ncc(Cl)cc2c1.
What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1H-1,2,4-triazole-3-carboxamide;3-chloroquinoline-6-carboxylic acid;methane;methyl 3-chloroquinoline-6-carboxylate?
The InChIKey is OBMMRWKKVXVFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN7O.C11H8ClNO2.C10H6ClNO2.2CH4/c1-11-5-18(23)26-12(2)16(11)10-25-21(30)20-27-19(28-29-20)7-13-3-4-17-14(6-13)8-15(22)9-24-17;1-15-11(14)7-2-3-10-8(4-7)5-9(12)6-13-10;11-8-4-7-3-6(10(13)14)1-2-9(7)12-5-8;;/h3-6,8-9H,7,10H2,1-2H3,(H2,23,26)(H,25,30)(H,27,28,29);2-6H,1H3;1-5H,(H,13,14);2*1H4.
What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1H-1,2,4-triazole-3-carboxamide;3-chloroquinoline-6-carboxylic acid;methane;methyl 3-chloroquinoline-6-carboxylate?
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1H-1,2,4-triazole-3-carboxamide;3-chloroquinoline-6-carboxylic acid;methane;methyl 3-chloroquinoline-6-carboxylate has a molecular weight of 883.24 g/mol, XLogP of 9.65, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1H-1,2,4-triazole-3-carboxamide;3-chloroquinoline-6-carboxylic acid;methane;methyl 3-chloroquinoline-6-carboxylate is sourced from PubChem (CID 159945990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).