1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-8-methylchromeno[3,4-d]pyrazol-4-one

C22H19N3O3 — CID 5308715

IUPAC1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-8-methylchromeno[3,4-d]pyrazol-4-one
SMILESCc1ccc2oc(=O)c3cnn(CC(=O)N4CCCc5ccccc54)c3c2c1
InChIInChI=1S/C22H19N3O3/c1-14-8-9-19-16(11-14)21-17(22(27)28-19)12-23-25(21)13-20(26)24-10-4-6-15-5-2-3-7-18(15)24/h2-3,5,7-9,11-12H,4,6,10,13H2,1H3
InChIKeyNELHVCTWSQRIOH-UHFFFAOYSA-N
MW373.41 g/mol
LogP3.43
Rot. Bonds2

About 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-8-methylchromeno[3,4-d]pyrazol-4-one

1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-8-methylchromeno[3,4-d]pyrazol-4-one (PubChem CID 5308715) has the molecular formula C22H19N3O3 and a molecular weight of 373.41 g/mol. Its IUPAC name is 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-8-methylchromeno[3,4-d]pyrazol-4-one.

Molecular Properties

Compound Name1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-8-methylchromeno[3,4-d]pyrazol-4-one
PubChem CID5308715
Molecular FormulaC22H19N3O3
Molecular Weight373.41 g/mol
Exact Mass373.14
IUPAC Name1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-8-methylchromeno[3,4-d]pyrazol-4-one
SMILESCc1ccc2oc(=O)c3cnn(CC(=O)N4CCCc5ccccc54)c3c2c1
InChIInChI=1S/C22H19N3O3/c1-14-8-9-19-16(11-14)21-17(22(27)28-19)12-23-25(21)13-20(26)24-10-4-6-15-5-2-3-7-18(15)24/h2-3,5,7-9,11-12H,4,6,10,13H2,1H3
InChIKeyNELHVCTWSQRIOH-UHFFFAOYSA-N
XLogP3.43
TPSA68.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-8-methylchromeno[3,4-d]pyrazol-4-one 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 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-8-methylchromeno[3,4-d]pyrazol-4-one?
The IUPAC name of 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-8-methylchromeno[3,4-d]pyrazol-4-one (CID 5308715) is 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-8-methylchromeno[3,4-d]pyrazol-4-one.
What is the SMILES notation for 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-8-methylchromeno[3,4-d]pyrazol-4-one?
The canonical SMILES for 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-8-methylchromeno[3,4-d]pyrazol-4-one is Cc1ccc2oc(=O)c3cnn(CC(=O)N4CCCc5ccccc54)c3c2c1.
What is the InChIKey of 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-8-methylchromeno[3,4-d]pyrazol-4-one?
The InChIKey is NELHVCTWSQRIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3/c1-14-8-9-19-16(11-14)21-17(22(27)28-19)12-23-25(21)13-20(26)24-10-4-6-15-5-2-3-7-18(15)24/h2-3,5,7-9,11-12H,4,6,10,13H2,1H3.
What are the key properties of 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-8-methylchromeno[3,4-d]pyrazol-4-one?
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-8-methylchromeno[3,4-d]pyrazol-4-one has a molecular weight of 373.41 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-8-methylchromeno[3,4-d]pyrazol-4-one is sourced from PubChem (CID 5308715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).