2-[1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)pyrrolidin-2-yl]-3-(2-hydroxyethyl)quinazolin-4-one

C21H24N4O4 — CID 126950967

IUPAC2-[1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)pyrrolidin-2-yl]-3-(2-hydroxyethyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(C2CCCN2Cc2noc3c2COCC3)n1CCO
InChIInChI=1S/C21H24N4O4/c26-10-9-25-20(22-16-5-2-1-4-14(16)21(25)27)18-6-3-8-24(18)12-17-15-13-28-11-7-19(15)29-23-17/h1-2,4-5,18,26H,3,6-13H2
InChIKeyHFSPIUYXKDCLLD-UHFFFAOYSA-N
MW396.45 g/mol
LogP1.79
Rot. Bonds5

About 2-[1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)pyrrolidin-2-yl]-3-(2-hydroxyethyl)quinazolin-4-one

2-[1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)pyrrolidin-2-yl]-3-(2-hydroxyethyl)quinazolin-4-one (PubChem CID 126950967) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 2-[1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)pyrrolidin-2-yl]-3-(2-hydroxyethyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)pyrrolidin-2-yl]-3-(2-hydroxyethyl)quinazolin-4-one
PubChem CID126950967
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name2-[1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)pyrrolidin-2-yl]-3-(2-hydroxyethyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(C2CCCN2Cc2noc3c2COCC3)n1CCO
InChIInChI=1S/C21H24N4O4/c26-10-9-25-20(22-16-5-2-1-4-14(16)21(25)27)18-6-3-8-24(18)12-17-15-13-28-11-7-19(15)29-23-17/h1-2,4-5,18,26H,3,6-13H2
InChIKeyHFSPIUYXKDCLLD-UHFFFAOYSA-N
XLogP1.79
TPSA93.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)pyrrolidin-2-yl]-3-(2-hydroxyethyl)quinazolin-4-one with MolForge

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Related Compounds

2-[1-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)pyrrolidin-2-yl]-3-(2-hydroxyethyl)quinazolin-4-one
CID 126951015
3-(2-hydroxyethyl)-2-[1-(2-methoxyethyl)pyrrolidin-2-yl]quinazolin-4-one
CID 126950815
2-[1-[(5-cyclopropyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-3-(2-hydroxyethyl)quinazolin-4-one
CID 126950986
2-[1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)pyrrolidin-2-yl]-3-(2-hydroxyethyl)quinazolin-4-one
CID 126950890
3-(2-hydroxyethyl)-2-[1-[(1-methyl-6-oxopyridazin-4-yl)methyl]pyrrolidin-2-yl]quinazolin-4-one
CID 126950898
3-(2-hydroxyethyl)-2-(1-morpholin-4-ylsulfonylpyrrolidin-2-yl)quinazolin-4-one
CID 126950782
3-(2-hydroxyethyl)-2-[1-(3-methyl-4-oxoquinazolin-2-yl)pyrrolidin-2-yl]quinazolin-4-one
CID 126951068
2-[1-(cyclopentanecarbonyl)pyrrolidin-2-yl]-3-(2-hydroxyethyl)quinazolin-4-one
CID 126950695
3-(2-hydroxyethyl)-2-[1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-yl]quinazolin-4-one
CID 126951032
3-(2-hydroxyethyl)-2-[1-(pyrimidine-2-carbonyl)pyrrolidin-2-yl]quinazolin-4-one
CID 126950746
3-(2-hydroxyethyl)-2-[1-(5-methylpyrimidin-2-yl)pyrrolidin-2-yl]quinazolin-4-one
CID 126951022
3-(2-methoxyethyl)-2-[1-(oxan-4-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one
CID 126951333

Frequently Asked Questions

What is the IUPAC name of 2-[1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)pyrrolidin-2-yl]-3-(2-hydroxyethyl)quinazolin-4-one?
The IUPAC name of 2-[1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)pyrrolidin-2-yl]-3-(2-hydroxyethyl)quinazolin-4-one (CID 126950967) is 2-[1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)pyrrolidin-2-yl]-3-(2-hydroxyethyl)quinazolin-4-one.
What is the SMILES notation for 2-[1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)pyrrolidin-2-yl]-3-(2-hydroxyethyl)quinazolin-4-one?
The canonical SMILES for 2-[1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)pyrrolidin-2-yl]-3-(2-hydroxyethyl)quinazolin-4-one is O=c1c2ccccc2nc(C2CCCN2Cc2noc3c2COCC3)n1CCO.
What is the InChIKey of 2-[1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)pyrrolidin-2-yl]-3-(2-hydroxyethyl)quinazolin-4-one?
The InChIKey is HFSPIUYXKDCLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c26-10-9-25-20(22-16-5-2-1-4-14(16)21(25)27)18-6-3-8-24(18)12-17-15-13-28-11-7-19(15)29-23-17/h1-2,4-5,18,26H,3,6-13H2.
What are the key properties of 2-[1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)pyrrolidin-2-yl]-3-(2-hydroxyethyl)quinazolin-4-one?
2-[1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)pyrrolidin-2-yl]-3-(2-hydroxyethyl)quinazolin-4-one has a molecular weight of 396.45 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)pyrrolidin-2-yl]-3-(2-hydroxyethyl)quinazolin-4-one is sourced from PubChem (CID 126950967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).