2-[[2-oxo-2-[(4R)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethoxy]methyl]-3H-quinazolin-4-one

C26H23N3O3 — CID 135939388

IUPAC2-[[2-oxo-2-[(4R)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethoxy]methyl]-3H-quinazolin-4-one
SMILESO=C(COCc1nc2ccccc2c(=O)[nH]1)N1Cc2ccccc2[C@@H](c2ccccc2)C1
InChIInChI=1S/C26H23N3O3/c30-25(17-32-16-24-27-23-13-7-6-12-21(23)26(31)28-24)29-14-19-10-4-5-11-20(19)22(15-29)18-8-2-1-3-9-18/h1-13,22H,14-17H2,(H,27,28,31)/t22-/m1/s1
InChIKeyMVETZDYAXTVSAS-JOCHJYFZSA-N
MW425.49 g/mol
LogP3.61
Rot. Bonds5

About 2-[[2-oxo-2-[(4R)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethoxy]methyl]-3H-quinazolin-4-one

2-[[2-oxo-2-[(4R)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethoxy]methyl]-3H-quinazolin-4-one (PubChem CID 135939388) has the molecular formula C26H23N3O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is 2-[[2-oxo-2-[(4R)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethoxy]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[2-oxo-2-[(4R)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethoxy]methyl]-3H-quinazolin-4-one
PubChem CID135939388
Molecular FormulaC26H23N3O3
Molecular Weight425.49 g/mol
Exact Mass425.17
IUPAC Name2-[[2-oxo-2-[(4R)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethoxy]methyl]-3H-quinazolin-4-one
SMILESO=C(COCc1nc2ccccc2c(=O)[nH]1)N1Cc2ccccc2[C@@H](c2ccccc2)C1
InChIInChI=1S/C26H23N3O3/c30-25(17-32-16-24-27-23-13-7-6-12-21(23)26(31)28-24)29-14-19-10-4-5-11-20(19)22(15-29)18-8-2-1-3-9-18/h1-13,22H,14-17H2,(H,27,28,31)/t22-/m1/s1
InChIKeyMVETZDYAXTVSAS-JOCHJYFZSA-N
XLogP3.61
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-oxo-2-[(4R)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethoxy]methyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[2-oxo-2-[(4R)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethoxy]methyl]-3H-quinazolin-4-one (CID 135939388) is 2-[[2-oxo-2-[(4R)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethoxy]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[2-oxo-2-[(4R)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethoxy]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[2-oxo-2-[(4R)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethoxy]methyl]-3H-quinazolin-4-one is O=C(COCc1nc2ccccc2c(=O)[nH]1)N1Cc2ccccc2[C@@H](c2ccccc2)C1.
What is the InChIKey of 2-[[2-oxo-2-[(4R)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethoxy]methyl]-3H-quinazolin-4-one?
The InChIKey is MVETZDYAXTVSAS-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H23N3O3/c30-25(17-32-16-24-27-23-13-7-6-12-21(23)26(31)28-24)29-14-19-10-4-5-11-20(19)22(15-29)18-8-2-1-3-9-18/h1-13,22H,14-17H2,(H,27,28,31)/t22-/m1/s1.
What are the key properties of 2-[[2-oxo-2-[(4R)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethoxy]methyl]-3H-quinazolin-4-one?
2-[[2-oxo-2-[(4R)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethoxy]methyl]-3H-quinazolin-4-one has a molecular weight of 425.49 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-oxo-2-[(4R)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethoxy]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135939388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).