(2S)-3-[[(2R)-oxolan-2-yl]methyl]-2-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1,2-dihydroquinazolin-4-one

C25H29N3O4 — CID 40973720

IUPAC(2S)-3-[[(2R)-oxolan-2-yl]methyl]-2-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1,2-dihydroquinazolin-4-one
SMILESO=C(COc1ccccc1[C@H]1Nc2ccccc2C(=O)N1C[C@H]1CCCO1)N1CCCC1
InChIInChI=1S/C25H29N3O4/c29-23(27-13-5-6-14-27)17-32-22-12-4-2-10-20(22)24-26-21-11-3-1-9-19(21)25(30)28(24)16-18-8-7-15-31-18/h1-4,9-12,18,24,26H,5-8,13-17H2/t18-,24+/m1/s1
InChIKeyVFWHREPDPXINQZ-KOSHJBKYSA-N
MW435.52 g/mol
LogP3.43
Rot. Bonds6

About (2S)-3-[[(2R)-oxolan-2-yl]methyl]-2-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1,2-dihydroquinazolin-4-one

(2S)-3-[[(2R)-oxolan-2-yl]methyl]-2-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1,2-dihydroquinazolin-4-one (PubChem CID 40973720) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is (2S)-3-[[(2R)-oxolan-2-yl]methyl]-2-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2S)-3-[[(2R)-oxolan-2-yl]methyl]-2-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1,2-dihydroquinazolin-4-one
PubChem CID40973720
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name(2S)-3-[[(2R)-oxolan-2-yl]methyl]-2-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1,2-dihydroquinazolin-4-one
SMILESO=C(COc1ccccc1[C@H]1Nc2ccccc2C(=O)N1C[C@H]1CCCO1)N1CCCC1
InChIInChI=1S/C25H29N3O4/c29-23(27-13-5-6-14-27)17-32-22-12-4-2-10-20(22)24-26-21-11-3-1-9-19(21)25(30)28(24)16-18-8-7-15-31-18/h1-4,9-12,18,24,26H,5-8,13-17H2/t18-,24+/m1/s1
InChIKeyVFWHREPDPXINQZ-KOSHJBKYSA-N
XLogP3.43
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(oxolan-2-ylmethyl)-2-(2-propoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 54779735
2-[2-(2-methylpropoxy)phenyl]-3-(oxolan-2-ylmethyl)-1,2-dihydroquinazolin-4-one
CID 54779758
2-(2-butoxyphenyl)-3-(oxolan-2-ylmethyl)-1,2-dihydroquinazolin-4-one
CID 54779736
3-(oxolan-2-ylmethyl)-2-(2-propan-2-yloxyphenyl)-1,2-dihydroquinazolin-4-one
CID 54779750
2-(2-hydroxy-3-methoxyphenyl)-3-(oxolan-2-ylmethyl)-1,2-dihydroquinazolin-4-one
CID 17396250
(2R)-2-naphthalen-1-yl-3-[[(2R)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 26638752
(2S)-3-[[(2R)-oxolan-2-yl]methyl]-2-(2,3,4-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 26638808
(2R)-2-(2,4-dimethylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 25359987
methyl 4-[(2R)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-2-yl]benzoate
CID 25337703
3-(oxolan-2-ylmethyl)-2-(4-piperidin-1-ylphenyl)-1,2-dihydroquinazolin-4-one
CID 24512406
2-[4-(2-methylprop-2-enoxy)phenyl]-3-(oxolan-2-ylmethyl)-1,2-dihydroquinazolin-4-one
CID 54780101
(2R)-2-(4-hydroxy-5-methoxy-2-nitrophenyl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 25355991

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[(2R)-oxolan-2-yl]methyl]-2-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2S)-3-[[(2R)-oxolan-2-yl]methyl]-2-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1,2-dihydroquinazolin-4-one (CID 40973720) is (2S)-3-[[(2R)-oxolan-2-yl]methyl]-2-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2S)-3-[[(2R)-oxolan-2-yl]methyl]-2-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2S)-3-[[(2R)-oxolan-2-yl]methyl]-2-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1,2-dihydroquinazolin-4-one is O=C(COc1ccccc1[C@H]1Nc2ccccc2C(=O)N1C[C@H]1CCCO1)N1CCCC1.
What is the InChIKey of (2S)-3-[[(2R)-oxolan-2-yl]methyl]-2-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1,2-dihydroquinazolin-4-one?
The InChIKey is VFWHREPDPXINQZ-KOSHJBKYSA-N. The full InChI is InChI=1S/C25H29N3O4/c29-23(27-13-5-6-14-27)17-32-22-12-4-2-10-20(22)24-26-21-11-3-1-9-19(21)25(30)28(24)16-18-8-7-15-31-18/h1-4,9-12,18,24,26H,5-8,13-17H2/t18-,24+/m1/s1.
What are the key properties of (2S)-3-[[(2R)-oxolan-2-yl]methyl]-2-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1,2-dihydroquinazolin-4-one?
(2S)-3-[[(2R)-oxolan-2-yl]methyl]-2-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1,2-dihydroquinazolin-4-one has a molecular weight of 435.52 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[(2R)-oxolan-2-yl]methyl]-2-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 40973720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).