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

C22H19N3O3 — CID 5307803

IUPAC1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-8-methylchromeno[3,4-d]pyrazol-4-one
SMILESCc1ccc2oc(=O)c3cnn(CC(=O)N4CCc5ccccc5C4)c3c2c1
InChIInChI=1S/C22H19N3O3/c1-14-6-7-19-17(10-14)21-18(22(27)28-19)11-23-25(21)13-20(26)24-9-8-15-4-2-3-5-16(15)12-24/h2-7,10-11H,8-9,12-13H2,1H3
InChIKeyYALWURMPBDWFTF-UHFFFAOYSA-N
MW373.41 g/mol
LogP3.04
Rot. Bonds2

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

1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-8-methylchromeno[3,4-d]pyrazol-4-one (PubChem CID 5307803) has the molecular formula C22H19N3O3 and a molecular weight of 373.41 g/mol. Its IUPAC name is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-8-methylchromeno[3,4-d]pyrazol-4-one.

Molecular Properties

Compound Name1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-8-methylchromeno[3,4-d]pyrazol-4-one
PubChem CID5307803
Molecular FormulaC22H19N3O3
Molecular Weight373.41 g/mol
Exact Mass373.14
IUPAC Name1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-8-methylchromeno[3,4-d]pyrazol-4-one
SMILESCc1ccc2oc(=O)c3cnn(CC(=O)N4CCc5ccccc5C4)c3c2c1
InChIInChI=1S/C22H19N3O3/c1-14-6-7-19-17(10-14)21-18(22(27)28-19)11-23-25(21)13-20(26)24-9-8-15-4-2-3-5-16(15)12-24/h2-7,10-11H,8-9,12-13H2,1H3
InChIKeyYALWURMPBDWFTF-UHFFFAOYSA-N
XLogP3.04
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 ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-8-methylchromeno[3,4-d]pyrazol-4-one?
The IUPAC name of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-8-methylchromeno[3,4-d]pyrazol-4-one (CID 5307803) is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-8-methylchromeno[3,4-d]pyrazol-4-one.
What is the SMILES notation for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-8-methylchromeno[3,4-d]pyrazol-4-one?
The canonical SMILES for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-8-methylchromeno[3,4-d]pyrazol-4-one is Cc1ccc2oc(=O)c3cnn(CC(=O)N4CCc5ccccc5C4)c3c2c1.
What is the InChIKey of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-8-methylchromeno[3,4-d]pyrazol-4-one?
The InChIKey is YALWURMPBDWFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3/c1-14-6-7-19-17(10-14)21-18(22(27)28-19)11-23-25(21)13-20(26)24-9-8-15-4-2-3-5-16(15)12-24/h2-7,10-11H,8-9,12-13H2,1H3.
What are the key properties of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-8-methylchromeno[3,4-d]pyrazol-4-one?
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-8-methylchromeno[3,4-d]pyrazol-4-one has a molecular weight of 373.41 g/mol, XLogP of 3.04, 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-1H-isoquinolin-2-yl)-2-oxoethyl]-8-methylchromeno[3,4-d]pyrazol-4-one is sourced from PubChem (CID 5307803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).