2-[(3-chloroquinolin-6-yl)methyl]-5-methoxycarbonyltriazole-4-carboxylic acid;dimethyl 2-[(3-chloroquinolin-6-yl)methyl]triazole-4,5-dicarboxylate;methane

About 2-[(3-chloroquinolin-6-yl)methyl]-5-methoxycarbonyltriazole-4-carboxylic acid;dimethyl 2-[(3-chloroquinolin-6-yl)methyl]triazole-4,5-dicarboxylate;methane

2-[(3-chloroquinolin-6-yl)methyl]-5-methoxycarbonyltriazole-4-carboxylic acid;dimethyl 2-[(3-chloroquinolin-6-yl)methyl]triazole-4,5-dicarboxylate;methane (PubChem CID 159428758) has the molecular formula C33H32Cl2N8O8 and a molecular weight of 739.57 g/mol. Its IUPAC name is 2-[(3-chloroquinolin-6-yl)methyl]-5-methoxycarbonyltriazole-4-carboxylic acid;dimethyl 2-[(3-chloroquinolin-6-yl)methyl]triazole-4,5-dicarboxylate;methane.

Molecular Properties

Compound Name	2-[(3-chloroquinolin-6-yl)methyl]-5-methoxycarbonyltriazole-4-carboxylic acid;dimethyl 2-[(3-chloroquinolin-6-yl)methyl]triazole-4,5-dicarboxylate;methane
PubChem CID	159428758
Molecular Formula	C33H32Cl2N8O8
Molecular Weight	739.57 g/mol
Exact Mass	738.17
IUPAC Name	2-[(3-chloroquinolin-6-yl)methyl]-5-methoxycarbonyltriazole-4-carboxylic acid;dimethyl 2-[(3-chloroquinolin-6-yl)methyl]triazole-4,5-dicarboxylate;methane
SMILES	C.C.COC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)nc1C(=O)O.COC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)nc1C(=O)OC
InChI	InChI=1S/C16H13ClN4O4.C15H11ClN4O4.2CH4/c1-24-15(22)13-14(16(23)25-2)20-21(19-13)8-9-3-4-12-10(5-9)6-11(17)7-18-12;1-24-15(23)13-12(14(21)22)18-20(19-13)7-8-2-3-11-9(4-8)5-10(16)6-17-11;;/h3-7H,8H2,1-2H3;2-6H,7H2,1H3,(H,21,22);2*1H4
InChIKey	LQSDLBXAUDNFHW-UHFFFAOYSA-N
XLogP	5.39
TPSA	203.40 Å²
H-Bond Donors	1
H-Bond Acceptors	15
Rotatable Bonds	8
Heavy Atoms	51
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	739.57
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloroquinolin-6-yl)methyl]-5-methoxycarbonyltriazole-4-carboxylic acid;dimethyl 2-[(3-chloroquinolin-6-yl)methyl]triazole-4,5-dicarboxylate;methane?

The IUPAC name of 2-[(3-chloroquinolin-6-yl)methyl]-5-methoxycarbonyltriazole-4-carboxylic acid;dimethyl 2-[(3-chloroquinolin-6-yl)methyl]triazole-4,5-dicarboxylate;methane (CID 159428758) is 2-[(3-chloroquinolin-6-yl)methyl]-5-methoxycarbonyltriazole-4-carboxylic acid;dimethyl 2-[(3-chloroquinolin-6-yl)methyl]triazole-4,5-dicarboxylate;methane.

What is the SMILES notation for 2-[(3-chloroquinolin-6-yl)methyl]-5-methoxycarbonyltriazole-4-carboxylic acid;dimethyl 2-[(3-chloroquinolin-6-yl)methyl]triazole-4,5-dicarboxylate;methane?

The canonical SMILES for 2-[(3-chloroquinolin-6-yl)methyl]-5-methoxycarbonyltriazole-4-carboxylic acid;dimethyl 2-[(3-chloroquinolin-6-yl)methyl]triazole-4,5-dicarboxylate;methane is C.C.COC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)nc1C(=O)O.COC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)nc1C(=O)OC.

What is the InChIKey of 2-[(3-chloroquinolin-6-yl)methyl]-5-methoxycarbonyltriazole-4-carboxylic acid;dimethyl 2-[(3-chloroquinolin-6-yl)methyl]triazole-4,5-dicarboxylate;methane?

The InChIKey is LQSDLBXAUDNFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O4.C15H11ClN4O4.2CH4/c1-24-15(22)13-14(16(23)25-2)20-21(19-13)8-9-3-4-12-10(5-9)6-11(17)7-18-12;1-24-15(23)13-12(14(21)22)18-20(19-13)7-8-2-3-11-9(4-8)5-10(16)6-17-11;;/h3-7H,8H2,1-2H3;2-6H,7H2,1H3,(H,21,22);2*1H4.

What are the key properties of 2-[(3-chloroquinolin-6-yl)methyl]-5-methoxycarbonyltriazole-4-carboxylic acid;dimethyl 2-[(3-chloroquinolin-6-yl)methyl]triazole-4,5-dicarboxylate;methane?

2-[(3-chloroquinolin-6-yl)methyl]-5-methoxycarbonyltriazole-4-carboxylic acid;dimethyl 2-[(3-chloroquinolin-6-yl)methyl]triazole-4,5-dicarboxylate;methane has a molecular weight of 739.57 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-chloroquinolin-6-yl)methyl]-5-methoxycarbonyltriazole-4-carboxylic acid;dimethyl 2-[(3-chloroquinolin-6-yl)methyl]triazole-4,5-dicarboxylate;methane is sourced from PubChem (CID 159428758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).