3-[2-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]quinazolin-4-one

C21H21N3O3 — CID 47086044

IUPAC3-[2-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]quinazolin-4-one
SMILESCCOc1ccc2c(c1)CN(C(=O)Cn1cnc3ccccc3c1=O)CC2
InChIInChI=1S/C21H21N3O3/c1-2-27-17-8-7-15-9-10-23(12-16(15)11-17)20(25)13-24-14-22-19-6-4-3-5-18(19)21(24)26/h3-8,11,14H,2,9-10,12-13H2,1H3
InChIKeyLYRXNEMXWJXUSL-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.38
Rot. Bonds4

About 3-[2-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]quinazolin-4-one

3-[2-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]quinazolin-4-one (PubChem CID 47086044) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 3-[2-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[2-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]quinazolin-4-one
PubChem CID47086044
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name3-[2-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]quinazolin-4-one
SMILESCCOc1ccc2c(c1)CN(C(=O)Cn1cnc3ccccc3c1=O)CC2
InChIInChI=1S/C21H21N3O3/c1-2-27-17-8-7-15-9-10-23(12-16(15)11-17)20(25)13-24-14-22-19-6-4-3-5-18(19)21(24)26/h3-8,11,14H,2,9-10,12-13H2,1H3
InChIKeyLYRXNEMXWJXUSL-UHFFFAOYSA-N
XLogP2.38
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]quinazolin-4-one?
The IUPAC name of 3-[2-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]quinazolin-4-one (CID 47086044) is 3-[2-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]quinazolin-4-one.
What is the SMILES notation for 3-[2-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]quinazolin-4-one?
The canonical SMILES for 3-[2-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]quinazolin-4-one is CCOc1ccc2c(c1)CN(C(=O)Cn1cnc3ccccc3c1=O)CC2.
What is the InChIKey of 3-[2-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]quinazolin-4-one?
The InChIKey is LYRXNEMXWJXUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-2-27-17-8-7-15-9-10-23(12-16(15)11-17)20(25)13-24-14-22-19-6-4-3-5-18(19)21(24)26/h3-8,11,14H,2,9-10,12-13H2,1H3.
What are the key properties of 3-[2-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]quinazolin-4-one?
3-[2-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]quinazolin-4-one has a molecular weight of 363.42 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]quinazolin-4-one is sourced from PubChem (CID 47086044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).