4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-1-[(3-chloroquinolin-6-yl)methyl]imidazole-2-carboxylic acid

C23H21ClN6O3 — CID 138658478

IUPAC4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-1-[(3-chloroquinolin-6-yl)methyl]imidazole-2-carboxylic acid
SMILESCc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)c(C(=O)O)n1
InChIInChI=1S/C23H21ClN6O3/c1-12-5-20(25)28-13(2)17(12)9-27-22(31)19-11-30(21(29-19)23(32)33)10-14-3-4-18-15(6-14)7-16(24)8-26-18/h3-8,11H,9-10H2,1-2H3,(H2,25,28)(H,27,31)(H,32,33)
InChIKeyYCRVBUXHOFRAEK-UHFFFAOYSA-N
MW464.91 g/mol
LogP3.36
Rot. Bonds6

About 4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-1-[(3-chloroquinolin-6-yl)methyl]imidazole-2-carboxylic acid

4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-1-[(3-chloroquinolin-6-yl)methyl]imidazole-2-carboxylic acid (PubChem CID 138658478) has the molecular formula C23H21ClN6O3 and a molecular weight of 464.91 g/mol. Its IUPAC name is 4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-1-[(3-chloroquinolin-6-yl)methyl]imidazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-1-[(3-chloroquinolin-6-yl)methyl]imidazole-2-carboxylic acid
PubChem CID138658478
Molecular FormulaC23H21ClN6O3
Molecular Weight464.91 g/mol
Exact Mass464.14
IUPAC Name4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-1-[(3-chloroquinolin-6-yl)methyl]imidazole-2-carboxylic acid
SMILESCc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)c(C(=O)O)n1
InChIInChI=1S/C23H21ClN6O3/c1-12-5-20(25)28-13(2)17(12)9-27-22(31)19-11-30(21(29-19)23(32)33)10-14-3-4-18-15(6-14)7-16(24)8-26-18/h3-8,11H,9-10H2,1-2H3,(H2,25,28)(H,27,31)(H,32,33)
InChIKeyYCRVBUXHOFRAEK-UHFFFAOYSA-N
XLogP3.36
TPSA136.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.91
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-1-[(3-chloroquinolin-6-yl)methyl]imidazole-2-carboxylic acid?
The IUPAC name of 4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-1-[(3-chloroquinolin-6-yl)methyl]imidazole-2-carboxylic acid (CID 138658478) is 4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-1-[(3-chloroquinolin-6-yl)methyl]imidazole-2-carboxylic acid.
What is the SMILES notation for 4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-1-[(3-chloroquinolin-6-yl)methyl]imidazole-2-carboxylic acid?
The canonical SMILES for 4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-1-[(3-chloroquinolin-6-yl)methyl]imidazole-2-carboxylic acid is Cc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)c(C(=O)O)n1.
What is the InChIKey of 4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-1-[(3-chloroquinolin-6-yl)methyl]imidazole-2-carboxylic acid?
The InChIKey is YCRVBUXHOFRAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6O3/c1-12-5-20(25)28-13(2)17(12)9-27-22(31)19-11-30(21(29-19)23(32)33)10-14-3-4-18-15(6-14)7-16(24)8-26-18/h3-8,11H,9-10H2,1-2H3,(H2,25,28)(H,27,31)(H,32,33).
What are the key properties of 4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-1-[(3-chloroquinolin-6-yl)methyl]imidazole-2-carboxylic acid?
4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-1-[(3-chloroquinolin-6-yl)methyl]imidazole-2-carboxylic acid has a molecular weight of 464.91 g/mol, XLogP of 3.36, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-1-[(3-chloroquinolin-6-yl)methyl]imidazole-2-carboxylic acid is sourced from PubChem (CID 138658478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).