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

C24H24ClN7O3 — CID 135354644

IUPACethyl 5-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(C(=O)NCc2c(C)cc(N)nc2C)nn1Cc1ccc2ncc(Cl)cc2c1
InChIInChI=1S/C24H24ClN7O3/c1-4-35-24(34)22-30-21(23(33)28-11-18-13(2)7-20(26)29-14(18)3)31-32(22)12-15-5-6-19-16(8-15)9-17(25)10-27-19/h5-10H,4,11-12H2,1-3H3,(H2,26,29)(H,28,33)
InChIKeyFCYBAWFLNBGASR-UHFFFAOYSA-N
MW493.96 g/mol
LogP3.23
Rot. Bonds7

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

ethyl 5-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylate (PubChem CID 135354644) has the molecular formula C24H24ClN7O3 and a molecular weight of 493.96 g/mol. Its IUPAC name is ethyl 5-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylate
PubChem CID135354644
Molecular FormulaC24H24ClN7O3
Molecular Weight493.96 g/mol
Exact Mass493.16
IUPAC Nameethyl 5-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(C(=O)NCc2c(C)cc(N)nc2C)nn1Cc1ccc2ncc(Cl)cc2c1
InChIInChI=1S/C24H24ClN7O3/c1-4-35-24(34)22-30-21(23(33)28-11-18-13(2)7-20(26)29-14(18)3)31-32(22)12-15-5-6-19-16(8-15)9-17(25)10-27-19/h5-10H,4,11-12H2,1-3H3,(H2,26,29)(H,28,33)
InChIKeyFCYBAWFLNBGASR-UHFFFAOYSA-N
XLogP3.23
TPSA137.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.96
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 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 ethyl 5-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylate (CID 135354644) is ethyl 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 ethyl 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 ethyl 5-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nc(C(=O)NCc2c(C)cc(N)nc2C)nn1Cc1ccc2ncc(Cl)cc2c1.
What is the InChIKey of ethyl 5-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylate?
The InChIKey is FCYBAWFLNBGASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN7O3/c1-4-35-24(34)22-30-21(23(33)28-11-18-13(2)7-20(26)29-14(18)3)31-32(22)12-15-5-6-19-16(8-15)9-17(25)10-27-19/h5-10H,4,11-12H2,1-3H3,(H2,26,29)(H,28,33).
What are the key properties of ethyl 5-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylate?
ethyl 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 493.96 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 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 135354644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).