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

C21H17N3O3 — CID 5308712

IUPAC1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]chromeno[3,4-d]pyrazol-4-one
SMILESO=C(Cn1ncc2c(=O)oc3ccccc3c21)N1CCc2ccccc2C1
InChIInChI=1S/C21H17N3O3/c25-19(23-10-9-14-5-1-2-6-15(14)12-23)13-24-20-16-7-3-4-8-18(16)27-21(26)17(20)11-22-24/h1-8,11H,9-10,12-13H2
InChIKeyPELGMLMAQDPWRN-UHFFFAOYSA-N
MW359.39 g/mol
LogP2.73
Rot. Bonds2

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

1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]chromeno[3,4-d]pyrazol-4-one (PubChem CID 5308712) has the molecular formula C21H17N3O3 and a molecular weight of 359.39 g/mol. Its IUPAC name is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]chromeno[3,4-d]pyrazol-4-one.

Molecular Properties

Compound Name1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]chromeno[3,4-d]pyrazol-4-one
PubChem CID5308712
Molecular FormulaC21H17N3O3
Molecular Weight359.39 g/mol
Exact Mass359.13
IUPAC Name1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]chromeno[3,4-d]pyrazol-4-one
SMILESO=C(Cn1ncc2c(=O)oc3ccccc3c21)N1CCc2ccccc2C1
InChIInChI=1S/C21H17N3O3/c25-19(23-10-9-14-5-1-2-6-15(14)12-23)13-24-20-16-7-3-4-8-18(16)27-21(26)17(20)11-22-24/h1-8,11H,9-10,12-13H2
InChIKeyPELGMLMAQDPWRN-UHFFFAOYSA-N
XLogP2.73
TPSA68.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 52.73
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]chromeno[3,4-d]pyrazol-4-one?
The IUPAC name of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]chromeno[3,4-d]pyrazol-4-one (CID 5308712) is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]chromeno[3,4-d]pyrazol-4-one.
What is the SMILES notation for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]chromeno[3,4-d]pyrazol-4-one?
The canonical SMILES for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]chromeno[3,4-d]pyrazol-4-one is O=C(Cn1ncc2c(=O)oc3ccccc3c21)N1CCc2ccccc2C1.
What is the InChIKey of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]chromeno[3,4-d]pyrazol-4-one?
The InChIKey is PELGMLMAQDPWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3/c25-19(23-10-9-14-5-1-2-6-15(14)12-23)13-24-20-16-7-3-4-8-18(16)27-21(26)17(20)11-22-24/h1-8,11H,9-10,12-13H2.
What are the key properties of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]chromeno[3,4-d]pyrazol-4-one?
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]chromeno[3,4-d]pyrazol-4-one has a molecular weight of 359.39 g/mol, XLogP of 2.73, 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]chromeno[3,4-d]pyrazol-4-one is sourced from PubChem (CID 5308712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).