methyl 5-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylate

C23H22ClN7O3 — CID 134178456

IUPACmethyl 5-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1nc(C(=O)NCc2c(C)cc(N)nc2C)nn1Cc1ccc2ncc(Cl)cc2c1
InChIInChI=1S/C23H22ClN7O3/c1-12-6-19(25)28-13(2)17(12)10-27-22(32)20-29-21(23(33)34-3)31(30-20)11-14-4-5-18-15(7-14)8-16(24)9-26-18/h4-9H,10-11H2,1-3H3,(H2,25,28)(H,27,32)
InChIKeyPDBYDGASNRJXIH-UHFFFAOYSA-N
MW479.93 g/mol
LogP2.84
Rot. Bonds6

About methyl 5-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylate

methyl 5-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylate (PubChem CID 134178456) has the molecular formula C23H22ClN7O3 and a molecular weight of 479.93 g/mol. Its IUPAC name is methyl 5-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylate
PubChem CID134178456
Molecular FormulaC23H22ClN7O3
Molecular Weight479.93 g/mol
Exact Mass479.15
IUPAC Namemethyl 5-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1nc(C(=O)NCc2c(C)cc(N)nc2C)nn1Cc1ccc2ncc(Cl)cc2c1
InChIInChI=1S/C23H22ClN7O3/c1-12-6-19(25)28-13(2)17(12)10-27-22(32)20-29-21(23(33)34-3)31(30-20)11-14-4-5-18-15(7-14)8-16(24)9-26-18/h4-9H,10-11H2,1-3H3,(H2,25,28)(H,27,32)
InChIKeyPDBYDGASNRJXIH-UHFFFAOYSA-N
XLogP2.84
TPSA137.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.93
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 5-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylate (CID 134178456) is methyl 5-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 5-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 5-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylate is COC(=O)c1nc(C(=O)NCc2c(C)cc(N)nc2C)nn1Cc1ccc2ncc(Cl)cc2c1.
What is the InChIKey of methyl 5-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylate?
The InChIKey is PDBYDGASNRJXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN7O3/c1-12-6-19(25)28-13(2)17(12)10-27-22(32)20-29-21(23(33)34-3)31(30-20)11-14-4-5-18-15(7-14)8-16(24)9-26-18/h4-9H,10-11H2,1-3H3,(H2,25,28)(H,27,32).
What are the key properties of methyl 5-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylate?
methyl 5-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylate has a molecular weight of 479.93 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 134178456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).