methyl 5-carbamoyl-2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxylate;methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxylate

C30H22Cl2N10O5 — CID 158183166

IUPACmethyl 5-carbamoyl-2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxylate;methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxylate
SMILESCOC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)nc1C#N.COC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)nc1C(N)=O
InChIInChI=1S/C15H12ClN5O3.C15H10ClN5O2/c1-24-15(23)13-12(14(17)22)19-21(20-13)7-8-2-3-11-9(4-8)5-10(16)6-18-11;1-23-15(22)14-13(6-17)19-21(20-14)8-9-2-3-12-10(4-9)5-11(16)7-18-12/h2-6H,7H2,1H3,(H2,17,22);2-5,7H,8H2,1H3
InChIKeyFYVMNILIBTXCMU-UHFFFAOYSA-N
MW673.48 g/mol
LogP3.60
Rot. Bonds7

About methyl 5-carbamoyl-2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxylate;methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxylate

methyl 5-carbamoyl-2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxylate;methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxylate (PubChem CID 158183166) has the molecular formula C30H22Cl2N10O5 and a molecular weight of 673.48 g/mol. Its IUPAC name is methyl 5-carbamoyl-2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxylate;methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-carbamoyl-2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxylate;methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxylate
PubChem CID158183166
Molecular FormulaC30H22Cl2N10O5
Molecular Weight673.48 g/mol
Exact Mass672.12
IUPAC Namemethyl 5-carbamoyl-2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxylate;methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxylate
SMILESCOC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)nc1C#N.COC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)nc1C(N)=O
InChIInChI=1S/C15H12ClN5O3.C15H10ClN5O2/c1-24-15(23)13-12(14(17)22)19-21(20-13)7-8-2-3-11-9(4-8)5-10(16)6-18-11;1-23-15(22)14-13(6-17)19-21(20-14)8-9-2-3-12-10(4-9)5-11(16)7-18-12/h2-6H,7H2,1H3,(H2,17,22);2-5,7H,8H2,1H3
InChIKeyFYVMNILIBTXCMU-UHFFFAOYSA-N
XLogP3.60
TPSA206.68 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.48
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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Related Compounds

Ethyl 2-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate
CID 134178689
Methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazolo[3,4-c]pyridine-3-carboxylate
CID 134178276
Methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazole-3-carboxylate
CID 134178529
2-[(3-Chloroquinolin-6-yl)methyl]-5-methoxycarbonyltriazole-4-carboxylic acid
CID 134178569
Dimethyl 2-[(3-chloroquinolin-6-yl)methyl]triazole-4,5-dicarboxylate
CID 134178570
Methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate
CID 134178625
Methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-formyltriazole-4-carboxylate
CID 134178665
Methyl 5-carbamoyl-2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxylate
CID 134178670
Methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxylate
CID 134178794
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxamide;dimethyl but-2-ynedioate;dimethyl 2H-triazole-4,5-dicarboxylate
CID 157246078
3-chloro-6-(chloromethyl)quinoline-8-carbonitrile;ethyl 1-[(3-chloro-8-cyanoquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylate;ethyl 5-cyano-1H-pyrazole-4-carboxylate
CID 157506996
3-Acetyl-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(1-ethoxyethenyl)pyrazole-4-carboxylate
CID 157551658

Frequently Asked Questions

What is the IUPAC name of methyl 5-carbamoyl-2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxylate;methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxylate?
The IUPAC name of methyl 5-carbamoyl-2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxylate;methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxylate (CID 158183166) is methyl 5-carbamoyl-2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxylate;methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxylate.
What is the SMILES notation for methyl 5-carbamoyl-2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxylate;methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxylate?
The canonical SMILES for methyl 5-carbamoyl-2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxylate;methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxylate is COC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)nc1C#N.COC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)nc1C(N)=O.
What is the InChIKey of methyl 5-carbamoyl-2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxylate;methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxylate?
The InChIKey is FYVMNILIBTXCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN5O3.C15H10ClN5O2/c1-24-15(23)13-12(14(17)22)19-21(20-13)7-8-2-3-11-9(4-8)5-10(16)6-18-11;1-23-15(22)14-13(6-17)19-21(20-14)8-9-2-3-12-10(4-9)5-11(16)7-18-12/h2-6H,7H2,1H3,(H2,17,22);2-5,7H,8H2,1H3.
What are the key properties of methyl 5-carbamoyl-2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxylate;methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxylate?
methyl 5-carbamoyl-2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxylate;methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxylate has a molecular weight of 673.48 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-carbamoyl-2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxylate;methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxylate is sourced from PubChem (CID 158183166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).