2-cyclopropyl-6-methoxy-1-oxoisoquinoline-3-carboxylic acid

C14H13NO4 — CID 172901532

IUPAC2-cyclopropyl-6-methoxy-1-oxoisoquinoline-3-carboxylic acid
SMILESCOc1ccc2c(=O)n(C3CC3)c(C(=O)O)cc2c1
InChIInChI=1S/C14H13NO4/c1-19-10-4-5-11-8(6-10)7-12(14(17)18)15(13(11)16)9-2-3-9/h4-7,9H,2-3H2,1H3,(H,17,18)
InChIKeyUSSXQGVIAPBLMB-UHFFFAOYSA-N
MW259.26 g/mol
LogP2.04
Rot. Bonds3

About 2-cyclopropyl-6-methoxy-1-oxoisoquinoline-3-carboxylic acid

2-cyclopropyl-6-methoxy-1-oxoisoquinoline-3-carboxylic acid (PubChem CID 172901532) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is 2-cyclopropyl-6-methoxy-1-oxoisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-cyclopropyl-6-methoxy-1-oxoisoquinoline-3-carboxylic acid
PubChem CID172901532
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Name2-cyclopropyl-6-methoxy-1-oxoisoquinoline-3-carboxylic acid
SMILESCOc1ccc2c(=O)n(C3CC3)c(C(=O)O)cc2c1
InChIInChI=1S/C14H13NO4/c1-19-10-4-5-11-8(6-10)7-12(14(17)18)15(13(11)16)9-2-3-9/h4-7,9H,2-3H2,1H3,(H,17,18)
InChIKeyUSSXQGVIAPBLMB-UHFFFAOYSA-N
XLogP2.04
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclopropyl-6-methoxy-N,N-dimethyl-1-oxoisoquinoline-3-carboxamide
CID 172903097
2-cyclopropyl-N,N-diethyl-6-methoxy-1-oxoisoquinoline-3-carboxamide
CID 172903255
4-(6-methoxy-3-methyl-1-oxoisoquinolin-2-yl)cyclohexane-1-carboxylic acid
CID 71089801
N-cyclobutyl-2-cyclopropyl-6-methoxy-1-oxoisoquinoline-3-carboxamide
CID 172902870
2-cyclopropyl-6-methoxy-1-oxo-N-(2-phenylethyl)isoquinoline-3-carboxamide
CID 172904811
N-cyclopropyl-2,6-dimethoxy-1-oxoisoquinoline-3-carboxamide
CID 172905235
3-cyclopropyl-6-methoxy-2-oxopyrimidine-4-carboxylic acid
CID 83852230
1-cyclopropyl-6-methoxy-3-methyl-4-oxoquinoline-2-carboxylic acid
CID 82247794
N-(cyclohexylmethyl)-2,6-dimethoxy-1-oxoisoquinoline-3-carboxamide
CID 172905239
6-methoxy-1-oxoisothiochromene-3-carboxylic acid
CID 21440743
2-(1-cyclopropyl-7-methoxy-4-oxoquinolin-2-yl)acetic acid
CID 82247796
7-methoxy-1-methyl-3-piperidin-4-ylquinazoline-2,4-dione
CID 22923350

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-6-methoxy-1-oxoisoquinoline-3-carboxylic acid?
The IUPAC name of 2-cyclopropyl-6-methoxy-1-oxoisoquinoline-3-carboxylic acid (CID 172901532) is 2-cyclopropyl-6-methoxy-1-oxoisoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-cyclopropyl-6-methoxy-1-oxoisoquinoline-3-carboxylic acid?
The canonical SMILES for 2-cyclopropyl-6-methoxy-1-oxoisoquinoline-3-carboxylic acid is COc1ccc2c(=O)n(C3CC3)c(C(=O)O)cc2c1.
What is the InChIKey of 2-cyclopropyl-6-methoxy-1-oxoisoquinoline-3-carboxylic acid?
The InChIKey is USSXQGVIAPBLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4/c1-19-10-4-5-11-8(6-10)7-12(14(17)18)15(13(11)16)9-2-3-9/h4-7,9H,2-3H2,1H3,(H,17,18).
What are the key properties of 2-cyclopropyl-6-methoxy-1-oxoisoquinoline-3-carboxylic acid?
2-cyclopropyl-6-methoxy-1-oxoisoquinoline-3-carboxylic acid has a molecular weight of 259.26 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-6-methoxy-1-oxoisoquinoline-3-carboxylic acid is sourced from PubChem (CID 172901532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).