4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxyquinoline-3-carboxylic acid

C22H19ClN4O4 — CID 118031315

IUPAC4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxyquinoline-3-carboxylic acid
SMILESCOc1nc2ccc(C(O)(c3ccc(C)nc3)c3cncn3C)cc2c(Cl)c1C(=O)O
InChIInChI=1S/C22H19ClN4O4/c1-12-4-5-14(9-25-12)22(30,17-10-24-11-27(17)2)13-6-7-16-15(8-13)19(23)18(21(28)29)20(26-16)31-3/h4-11,30H,1-3H3,(H,28,29)
InChIKeyVYXGCPFUDNSCJW-UHFFFAOYSA-N
MW438.87 g/mol
LogP3.32
Rot. Bonds5

About 4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxyquinoline-3-carboxylic acid

4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxyquinoline-3-carboxylic acid (PubChem CID 118031315) has the molecular formula C22H19ClN4O4 and a molecular weight of 438.87 g/mol. Its IUPAC name is 4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxyquinoline-3-carboxylic acid.

Molecular Properties

Compound Name4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxyquinoline-3-carboxylic acid
PubChem CID118031315
Molecular FormulaC22H19ClN4O4
Molecular Weight438.87 g/mol
Exact Mass438.11
IUPAC Name4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxyquinoline-3-carboxylic acid
SMILESCOc1nc2ccc(C(O)(c3ccc(C)nc3)c3cncn3C)cc2c(Cl)c1C(=O)O
InChIInChI=1S/C22H19ClN4O4/c1-12-4-5-14(9-25-12)22(30,17-10-24-11-27(17)2)13-6-7-16-15(8-13)19(23)18(21(28)29)20(26-16)31-3/h4-11,30H,1-3H3,(H,28,29)
InChIKeyVYXGCPFUDNSCJW-UHFFFAOYSA-N
XLogP3.32
TPSA110.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.87
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxyquinoline-3-carboxylic acid?
The IUPAC name of 4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxyquinoline-3-carboxylic acid (CID 118031315) is 4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxyquinoline-3-carboxylic acid.
What is the SMILES notation for 4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxyquinoline-3-carboxylic acid?
The canonical SMILES for 4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxyquinoline-3-carboxylic acid is COc1nc2ccc(C(O)(c3ccc(C)nc3)c3cncn3C)cc2c(Cl)c1C(=O)O.
What is the InChIKey of 4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxyquinoline-3-carboxylic acid?
The InChIKey is VYXGCPFUDNSCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O4/c1-12-4-5-14(9-25-12)22(30,17-10-24-11-27(17)2)13-6-7-16-15(8-13)19(23)18(21(28)29)20(26-16)31-3/h4-11,30H,1-3H3,(H,28,29).
What are the key properties of 4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxyquinoline-3-carboxylic acid?
4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxyquinoline-3-carboxylic acid has a molecular weight of 438.87 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxyquinoline-3-carboxylic acid is sourced from PubChem (CID 118031315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).