N-(2-chloro-5,6,7,8-tetrahydroquinolin-5-yl)-1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxamide;1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxylic acid

C37H33ClN10O3 — CID 160853121

IUPACN-(2-chloro-5,6,7,8-tetrahydroquinolin-5-yl)-1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxamide;1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxylic acid
SMILESCc1ccc2cc(Cn3cc(C(=O)NC4CCCc5nc(Cl)ccc54)nn3)ccc2n1.Cc1ccc2cc(Cn3cc(C(=O)O)nn3)ccc2n1
InChIInChI=1S/C23H21ClN6O.C14H12N4O2/c1-14-5-7-16-11-15(6-9-18(16)25-14)12-30-13-21(28-29-30)23(31)27-20-4-2-3-19-17(20)8-10-22(24)26-19;1-9-2-4-11-6-10(3-5-12(11)15-9)7-18-8-13(14(19)20)16-17-18/h5-11,13,20H,2-4,12H2,1H3,(H,27,31);2-6,8H,7H2,1H3,(H,19,20)
InChIKeySJNFMOLKCMFQEK-UHFFFAOYSA-N
MW701.19 g/mol
LogP5.92
Rot. Bonds7

About N-(2-chloro-5,6,7,8-tetrahydroquinolin-5-yl)-1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxamide;1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxylic acid

N-(2-chloro-5,6,7,8-tetrahydroquinolin-5-yl)-1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxamide;1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxylic acid (PubChem CID 160853121) has the molecular formula C37H33ClN10O3 and a molecular weight of 701.19 g/mol. Its IUPAC name is N-(2-chloro-5,6,7,8-tetrahydroquinolin-5-yl)-1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxamide;1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound NameN-(2-chloro-5,6,7,8-tetrahydroquinolin-5-yl)-1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxamide;1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxylic acid
PubChem CID160853121
Molecular FormulaC37H33ClN10O3
Molecular Weight701.19 g/mol
Exact Mass700.24
IUPAC NameN-(2-chloro-5,6,7,8-tetrahydroquinolin-5-yl)-1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxamide;1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxylic acid
SMILESCc1ccc2cc(Cn3cc(C(=O)NC4CCCc5nc(Cl)ccc54)nn3)ccc2n1.Cc1ccc2cc(Cn3cc(C(=O)O)nn3)ccc2n1
InChIInChI=1S/C23H21ClN6O.C14H12N4O2/c1-14-5-7-16-11-15(6-9-18(16)25-14)12-30-13-21(28-29-30)23(31)27-20-4-2-3-19-17(20)8-10-22(24)26-19;1-9-2-4-11-6-10(3-5-12(11)15-9)7-18-8-13(14(19)20)16-17-18/h5-11,13,20H,2-4,12H2,1H3,(H,27,31);2-6,8H,7H2,1H3,(H,19,20)
InChIKeySJNFMOLKCMFQEK-UHFFFAOYSA-N
XLogP5.92
TPSA166.49 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500701.19
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-(2-chloro-5,6,7,8-tetrahydroquinolin-5-yl)-1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxamide;1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxylic acid with MolForge

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Related Compounds

N-(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)-1-[[4-(3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl)phenyl]methyl]triazole-4-carboxamide;1-[[4-(3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl)phenyl]methyl]triazole-4-carboxylic acid
CID 159483989
N-(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)-1-[[4-[[iodo-[2-(2-methyl-6-oxopiperidin-1-yl)ethyl]amino]methyl]phenyl]methyl]triazole-4-carboxamide
CID 166718822
N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxamide
CID 71679117
N-[(4S)-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxamide
CID 129487696
N-[(5R)-2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]-1-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]methyl]triazole-4-carboxamide
CID 146564410
tert-butyl-[4,6-dimethyl-5-[[[1-[(2-methylquinolin-6-yl)methyl]triazole-4-carbonyl]amino]methyl]-2-pyridinyl]carbamic acid
CID 66723318
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CID 25295269
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CID 83662613
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CID 43060445
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CID 105378976
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CID 167798452

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5,6,7,8-tetrahydroquinolin-5-yl)-1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxamide;1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxylic acid?
The IUPAC name of N-(2-chloro-5,6,7,8-tetrahydroquinolin-5-yl)-1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxamide;1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxylic acid (CID 160853121) is N-(2-chloro-5,6,7,8-tetrahydroquinolin-5-yl)-1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxamide;1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for N-(2-chloro-5,6,7,8-tetrahydroquinolin-5-yl)-1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxamide;1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for N-(2-chloro-5,6,7,8-tetrahydroquinolin-5-yl)-1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxamide;1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxylic acid is Cc1ccc2cc(Cn3cc(C(=O)NC4CCCc5nc(Cl)ccc54)nn3)ccc2n1.Cc1ccc2cc(Cn3cc(C(=O)O)nn3)ccc2n1.
What is the InChIKey of N-(2-chloro-5,6,7,8-tetrahydroquinolin-5-yl)-1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxamide;1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxylic acid?
The InChIKey is SJNFMOLKCMFQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6O.C14H12N4O2/c1-14-5-7-16-11-15(6-9-18(16)25-14)12-30-13-21(28-29-30)23(31)27-20-4-2-3-19-17(20)8-10-22(24)26-19;1-9-2-4-11-6-10(3-5-12(11)15-9)7-18-8-13(14(19)20)16-17-18/h5-11,13,20H,2-4,12H2,1H3,(H,27,31);2-6,8H,7H2,1H3,(H,19,20).
What are the key properties of N-(2-chloro-5,6,7,8-tetrahydroquinolin-5-yl)-1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxamide;1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxylic acid?
N-(2-chloro-5,6,7,8-tetrahydroquinolin-5-yl)-1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxamide;1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxylic acid has a molecular weight of 701.19 g/mol, XLogP of 5.92, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5,6,7,8-tetrahydroquinolin-5-yl)-1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxamide;1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 160853121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).