4-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)isoquinoline-1-carbonyl]benzoic acid

C22H19NO5 — CID 67008335

IUPAC4-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)isoquinoline-1-carbonyl]benzoic acid
SMILESCOC(=O)C(C)(C)c1cnc(C(=O)c2ccc(C(=O)O)cc2)c2ccccc12
InChIInChI=1S/C22H19NO5/c1-22(2,21(27)28-3)17-12-23-18(16-7-5-4-6-15(16)17)19(24)13-8-10-14(11-9-13)20(25)26/h4-12H,1-3H3,(H,25,26)
InChIKeyKJZYTEHKTDAKSU-UHFFFAOYSA-N
MW377.40 g/mol
LogP3.61
Rot. Bonds5

About 4-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)isoquinoline-1-carbonyl]benzoic acid

4-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)isoquinoline-1-carbonyl]benzoic acid (PubChem CID 67008335) has the molecular formula C22H19NO5 and a molecular weight of 377.40 g/mol. Its IUPAC name is 4-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)isoquinoline-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name4-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)isoquinoline-1-carbonyl]benzoic acid
PubChem CID67008335
Molecular FormulaC22H19NO5
Molecular Weight377.40 g/mol
Exact Mass377.13
IUPAC Name4-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)isoquinoline-1-carbonyl]benzoic acid
SMILESCOC(=O)C(C)(C)c1cnc(C(=O)c2ccc(C(=O)O)cc2)c2ccccc12
InChIInChI=1S/C22H19NO5/c1-22(2,21(27)28-3)17-12-23-18(16-7-5-4-6-15(16)17)19(24)13-8-10-14(11-9-13)20(25)26/h4-12H,1-3H3,(H,25,26)
InChIKeyKJZYTEHKTDAKSU-UHFFFAOYSA-N
XLogP3.61
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)isoquinoline-1-carbonyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)isoquinoline-1-carbonyl]benzoic acid?
The IUPAC name of 4-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)isoquinoline-1-carbonyl]benzoic acid (CID 67008335) is 4-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)isoquinoline-1-carbonyl]benzoic acid.
What is the SMILES notation for 4-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)isoquinoline-1-carbonyl]benzoic acid?
The canonical SMILES for 4-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)isoquinoline-1-carbonyl]benzoic acid is COC(=O)C(C)(C)c1cnc(C(=O)c2ccc(C(=O)O)cc2)c2ccccc12.
What is the InChIKey of 4-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)isoquinoline-1-carbonyl]benzoic acid?
The InChIKey is KJZYTEHKTDAKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO5/c1-22(2,21(27)28-3)17-12-23-18(16-7-5-4-6-15(16)17)19(24)13-8-10-14(11-9-13)20(25)26/h4-12H,1-3H3,(H,25,26).
What are the key properties of 4-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)isoquinoline-1-carbonyl]benzoic acid?
4-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)isoquinoline-1-carbonyl]benzoic acid has a molecular weight of 377.40 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)isoquinoline-1-carbonyl]benzoic acid is sourced from PubChem (CID 67008335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).