3-[2-[(3S)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-oxoethyl]quinazolin-4-one

C22H23N3O3 — CID 97150971

IUPAC3-[2-[(3S)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-oxoethyl]quinazolin-4-one
SMILESO=C(Cn1cnc2ccccc2c1=O)N1CC[C@H](Cc2cccc(CO)c2)C1
InChIInChI=1S/C22H23N3O3/c26-14-18-5-3-4-16(11-18)10-17-8-9-24(12-17)21(27)13-25-15-23-20-7-2-1-6-19(20)22(25)28/h1-7,11,15,17,26H,8-10,12-14H2/t17-/m1/s1
InChIKeyRUIZOCDFISITJU-QGZVFWFLSA-N
MW377.44 g/mol
LogP1.98
Rot. Bonds5

About 3-[2-[(3S)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-oxoethyl]quinazolin-4-one

3-[2-[(3S)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-oxoethyl]quinazolin-4-one (PubChem CID 97150971) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 3-[2-[(3S)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-oxoethyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[2-[(3S)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-oxoethyl]quinazolin-4-one
PubChem CID97150971
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name3-[2-[(3S)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-oxoethyl]quinazolin-4-one
SMILESO=C(Cn1cnc2ccccc2c1=O)N1CC[C@H](Cc2cccc(CO)c2)C1
InChIInChI=1S/C22H23N3O3/c26-14-18-5-3-4-16(11-18)10-17-8-9-24(12-17)21(27)13-25-15-23-20-7-2-1-6-19(20)22(25)28/h1-7,11,15,17,26H,8-10,12-14H2/t17-/m1/s1
InChIKeyRUIZOCDFISITJU-QGZVFWFLSA-N
XLogP1.98
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[2-[(3S)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-oxoethyl]quinazolin-4-one with MolForge

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Related Compounds

2-(benzotriazol-2-yl)-1-[(3R)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone
CID 97208320
3-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]quinazolin-4-one
CID 4900240
3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 7874856
3-(2-oxo-2-pyrrolidin-1-ylethyl)quinazolin-4-one
CID 4908291
3-[1-[2-(4-oxoquinazolin-3-yl)acetyl]pyrrolidin-3-yl]imidazolidine-2,4-dione
CID 121159971
3-cyclopropyl-1-[3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]propan-1-one
CID 72847288
6-bromo-3-[2-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 124612752
[1-(2-hydroxyethyl)benzimidazol-5-yl]-[3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone
CID 72918323
3-[2-[3-(2-methylbenzimidazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 121021849
2-(cyclopropylmethylsulfanyl)-1-[3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone
CID 72867420
3-[2-[(3S)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 100756593
3-[2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 134012425

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3S)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-oxoethyl]quinazolin-4-one?
The IUPAC name of 3-[2-[(3S)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-oxoethyl]quinazolin-4-one (CID 97150971) is 3-[2-[(3S)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-oxoethyl]quinazolin-4-one.
What is the SMILES notation for 3-[2-[(3S)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-oxoethyl]quinazolin-4-one?
The canonical SMILES for 3-[2-[(3S)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-oxoethyl]quinazolin-4-one is O=C(Cn1cnc2ccccc2c1=O)N1CC[C@H](Cc2cccc(CO)c2)C1.
What is the InChIKey of 3-[2-[(3S)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-oxoethyl]quinazolin-4-one?
The InChIKey is RUIZOCDFISITJU-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H23N3O3/c26-14-18-5-3-4-16(11-18)10-17-8-9-24(12-17)21(27)13-25-15-23-20-7-2-1-6-19(20)22(25)28/h1-7,11,15,17,26H,8-10,12-14H2/t17-/m1/s1.
What are the key properties of 3-[2-[(3S)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-oxoethyl]quinazolin-4-one?
3-[2-[(3S)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-oxoethyl]quinazolin-4-one has a molecular weight of 377.44 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3S)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-oxoethyl]quinazolin-4-one is sourced from PubChem (CID 97150971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).