1-cyclopropyl-8-methoxy-7-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinoline-3-carboxylic acid

C23H22N2O4 — CID 502080

IUPAC1-cyclopropyl-8-methoxy-7-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinoline-3-carboxylic acid
SMILESCOc1c(-c2ccc3c(c2)CNC3C)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C23H22N2O4/c1-12-16-6-3-13(9-14(16)10-24-12)17-7-8-18-20(22(17)29-2)25(15-4-5-15)11-19(21(18)26)23(27)28/h3,6-9,11-12,15,24H,4-5,10H2,1-2H3,(H,27,28)
InChIKeyLWJLLBOVJVEMCG-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.87
Rot. Bonds4

About 1-cyclopropyl-8-methoxy-7-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-8-methoxy-7-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 502080) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is 1-cyclopropyl-8-methoxy-7-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-8-methoxy-7-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinoline-3-carboxylic acid
PubChem CID502080
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Name1-cyclopropyl-8-methoxy-7-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinoline-3-carboxylic acid
SMILESCOc1c(-c2ccc3c(c2)CNC3C)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C23H22N2O4/c1-12-16-6-3-13(9-14(16)10-24-12)17-7-8-18-20(22(17)29-2)25(15-4-5-15)11-19(21(18)26)23(27)28/h3,6-9,11-12,15,24H,4-5,10H2,1-2H3,(H,27,28)
InChIKeyLWJLLBOVJVEMCG-UHFFFAOYSA-N
XLogP3.87
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-8-methoxy-7-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-8-methoxy-7-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinoline-3-carboxylic acid (CID 502080) is 1-cyclopropyl-8-methoxy-7-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-8-methoxy-7-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-8-methoxy-7-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinoline-3-carboxylic acid is COc1c(-c2ccc3c(c2)CNC3C)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12.
What is the InChIKey of 1-cyclopropyl-8-methoxy-7-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinoline-3-carboxylic acid?
The InChIKey is LWJLLBOVJVEMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4/c1-12-16-6-3-13(9-14(16)10-24-12)17-7-8-18-20(22(17)29-2)25(15-4-5-15)11-19(21(18)26)23(27)28/h3,6-9,11-12,15,24H,4-5,10H2,1-2H3,(H,27,28).
What are the key properties of 1-cyclopropyl-8-methoxy-7-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinoline-3-carboxylic acid?
1-cyclopropyl-8-methoxy-7-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 390.44 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-8-methoxy-7-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 502080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).