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

C31H24Cl2N8O8 — CID 159591191

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

2-[(3-chloroquinolin-6-yl)methyl]-5-methoxycarbonyltriazole-4-carboxylic acid;dimethyl 2-[(3-chloroquinolin-6-yl)methyl]triazole-4,5-dicarboxylate (PubChem CID 159591191) has the molecular formula C31H24Cl2N8O8 and a molecular weight of 707.49 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.

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
• PubChem CID: 159591191
• Molecular Formula: C31H24Cl2N8O8
• Molecular Weight: 707.49 g/mol
• Exact Mass: 706.11
• IUPAC Name: 2-[(3-chloroquinolin-6-yl)methyl]-5-methoxycarbonyltriazole-4-carboxylic acid;dimethyl 2-[(3-chloroquinolin-6-yl)methyl]triazole-4,5-dicarboxylate
• SMILES: COC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)nc1C(=O)O.COC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)nc1C(=O)OC
• InChI: InChI=1S/C16H13ClN4O4.C15H11ClN4O4/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)
• InChIKey: MKGKCSRELIWXDS-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 203.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.49
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

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?

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 (CID 159591191) is 2-[(3-chloroquinolin-6-yl)methyl]-5-methoxycarbonyltriazole-4-carboxylic acid;dimethyl 2-[(3-chloroquinolin-6-yl)methyl]triazole-4,5-dicarboxylate.

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?

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 is 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?

The InChIKey is MKGKCSRELIWXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O4.C15H11ClN4O4/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).

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?

2-[(3-chloroquinolin-6-yl)methyl]-5-methoxycarbonyltriazole-4-carboxylic acid;dimethyl 2-[(3-chloroquinolin-6-yl)methyl]triazole-4,5-dicarboxylate has a molecular weight of 707.49 g/mol, XLogP of 4.11, 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 is sourced from PubChem (CID 159591191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).