1-cyclopropyl-8-(difluoromethoxy)-4-hydroxy-7-(1-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-4H-quinoline-3-carboxylic acid

C24H24F2N2O4 — CID 141263911

IUPAC1-cyclopropyl-8-(difluoromethoxy)-4-hydroxy-7-(1-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-4H-quinoline-3-carboxylic acid
SMILESCC1NCCc2ccc(-c3ccc4c(c3OC(F)F)N(C3CC3)C=C(C(=O)O)C4O)cc21
InChIInChI=1S/C24H24F2N2O4/c1-12-18-10-14(3-2-13(18)8-9-27-12)16-6-7-17-20(22(16)32-24(25)26)28(15-4-5-15)11-19(21(17)29)23(30)31/h2-3,6-7,10-12,15,21,24,27,29H,4-5,8-9H2,1H3,(H,30,31)
InChIKeyIPRNETKZBOUBTP-UHFFFAOYSA-N
MW442.46 g/mol
LogP4.15
Rot. Bonds5

About 1-cyclopropyl-8-(difluoromethoxy)-4-hydroxy-7-(1-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-4H-quinoline-3-carboxylic acid

1-cyclopropyl-8-(difluoromethoxy)-4-hydroxy-7-(1-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-4H-quinoline-3-carboxylic acid (PubChem CID 141263911) has the molecular formula C24H24F2N2O4 and a molecular weight of 442.46 g/mol. Its IUPAC name is 1-cyclopropyl-8-(difluoromethoxy)-4-hydroxy-7-(1-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-4H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-8-(difluoromethoxy)-4-hydroxy-7-(1-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-4H-quinoline-3-carboxylic acid
PubChem CID141263911
Molecular FormulaC24H24F2N2O4
Molecular Weight442.46 g/mol
Exact Mass442.17
IUPAC Name1-cyclopropyl-8-(difluoromethoxy)-4-hydroxy-7-(1-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-4H-quinoline-3-carboxylic acid
SMILESCC1NCCc2ccc(-c3ccc4c(c3OC(F)F)N(C3CC3)C=C(C(=O)O)C4O)cc21
InChIInChI=1S/C24H24F2N2O4/c1-12-18-10-14(3-2-13(18)8-9-27-12)16-6-7-17-20(22(16)32-24(25)26)28(15-4-5-15)11-19(21(17)29)23(30)31/h2-3,6-7,10-12,15,21,24,27,29H,4-5,8-9H2,1H3,(H,30,31)
InChIKeyIPRNETKZBOUBTP-UHFFFAOYSA-N
XLogP4.15
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-8-(difluoromethoxy)-4-hydroxy-7-(1-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-4H-quinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-8-(difluoromethoxy)-4-hydroxy-7-(1-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-4H-quinoline-3-carboxylic acid (CID 141263911) is 1-cyclopropyl-8-(difluoromethoxy)-4-hydroxy-7-(1-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-4H-quinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-8-(difluoromethoxy)-4-hydroxy-7-(1-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-4H-quinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-8-(difluoromethoxy)-4-hydroxy-7-(1-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-4H-quinoline-3-carboxylic acid is CC1NCCc2ccc(-c3ccc4c(c3OC(F)F)N(C3CC3)C=C(C(=O)O)C4O)cc21.
What is the InChIKey of 1-cyclopropyl-8-(difluoromethoxy)-4-hydroxy-7-(1-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-4H-quinoline-3-carboxylic acid?
The InChIKey is IPRNETKZBOUBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N2O4/c1-12-18-10-14(3-2-13(18)8-9-27-12)16-6-7-17-20(22(16)32-24(25)26)28(15-4-5-15)11-19(21(17)29)23(30)31/h2-3,6-7,10-12,15,21,24,27,29H,4-5,8-9H2,1H3,(H,30,31).
What are the key properties of 1-cyclopropyl-8-(difluoromethoxy)-4-hydroxy-7-(1-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-4H-quinoline-3-carboxylic acid?
1-cyclopropyl-8-(difluoromethoxy)-4-hydroxy-7-(1-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-4H-quinoline-3-carboxylic acid has a molecular weight of 442.46 g/mol, XLogP of 4.15, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-8-(difluoromethoxy)-4-hydroxy-7-(1-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-4H-quinoline-3-carboxylic acid is sourced from PubChem (CID 141263911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).