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

C23H21ClN6O — CID 129103409

IUPACN-(2-chloro-5,6,7,8-tetrahydroquinolin-5-yl)-1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxamide
SMILESCc1ccc2cc(Cn3cc(C(=O)NC4CCCc5nc(Cl)ccc54)nn3)ccc2n1
InChIInChI=1S/C23H21ClN6O/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/h5-11,13,20H,2-4,12H2,1H3,(H,27,31)
InChIKeyIRDYSCISPDGSNH-UHFFFAOYSA-N
MW432.92 g/mol
LogP4.04
Rot. Bonds4

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

N-(2-chloro-5,6,7,8-tetrahydroquinolin-5-yl)-1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxamide (PubChem CID 129103409) has the molecular formula C23H21ClN6O and a molecular weight of 432.92 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.

Molecular Properties

Compound NameN-(2-chloro-5,6,7,8-tetrahydroquinolin-5-yl)-1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxamide
PubChem CID129103409
Molecular FormulaC23H21ClN6O
Molecular Weight432.92 g/mol
Exact Mass432.15
IUPAC NameN-(2-chloro-5,6,7,8-tetrahydroquinolin-5-yl)-1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxamide
SMILESCc1ccc2cc(Cn3cc(C(=O)NC4CCCc5nc(Cl)ccc54)nn3)ccc2n1
InChIInChI=1S/C23H21ClN6O/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/h5-11,13,20H,2-4,12H2,1H3,(H,27,31)
InChIKeyIRDYSCISPDGSNH-UHFFFAOYSA-N
XLogP4.04
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.92
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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?
The IUPAC name of N-(2-chloro-5,6,7,8-tetrahydroquinolin-5-yl)-1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxamide (CID 129103409) is N-(2-chloro-5,6,7,8-tetrahydroquinolin-5-yl)-1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxamide.
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?
The canonical SMILES for N-(2-chloro-5,6,7,8-tetrahydroquinolin-5-yl)-1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxamide is Cc1ccc2cc(Cn3cc(C(=O)NC4CCCc5nc(Cl)ccc54)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?
The InChIKey is IRDYSCISPDGSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6O/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/h5-11,13,20H,2-4,12H2,1H3,(H,27,31).
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?
N-(2-chloro-5,6,7,8-tetrahydroquinolin-5-yl)-1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxamide has a molecular weight of 432.92 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 129103409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).