2-[8-(1-hydroxyethyl)-3,6-dimethyl-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylic acid

C17H21N3O4 — CID 170167650

IUPAC2-[8-(1-hydroxyethyl)-3,6-dimethyl-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylic acid
SMILESCc1cc(C(C)O)c2nc(C3CCCN3C(=O)O)n(C)c(=O)c2c1
InChIInChI=1S/C17H21N3O4/c1-9-7-11(10(2)21)14-12(8-9)16(22)19(3)15(18-14)13-5-4-6-20(13)17(23)24/h7-8,10,13,21H,4-6H2,1-3H3,(H,23,24)
InChIKeyRPWQBULEMGHVRE-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.11
Rot. Bonds2

About 2-[8-(1-hydroxyethyl)-3,6-dimethyl-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylic acid

2-[8-(1-hydroxyethyl)-3,6-dimethyl-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylic acid (PubChem CID 170167650) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 2-[8-(1-hydroxyethyl)-3,6-dimethyl-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[8-(1-hydroxyethyl)-3,6-dimethyl-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylic acid
PubChem CID170167650
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name2-[8-(1-hydroxyethyl)-3,6-dimethyl-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylic acid
SMILESCc1cc(C(C)O)c2nc(C3CCCN3C(=O)O)n(C)c(=O)c2c1
InChIInChI=1S/C17H21N3O4/c1-9-7-11(10(2)21)14-12(8-9)16(22)19(3)15(18-14)13-5-4-6-20(13)17(23)24/h7-8,10,13,21H,4-6H2,1-3H3,(H,23,24)
InChIKeyRPWQBULEMGHVRE-UHFFFAOYSA-N
XLogP2.11
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-cyclohexyl-8-(1-hydroxyethyl)-3,6-dimethylquinazolin-4-one
CID 169155288
2-(2-azabicyclo[2.2.1]heptan-2-yl)-8-(1-hydroxyethyl)-3,6-dimethylquinazolin-4-one
CID 169212467
2-[1-[3,6-dimethyl-2-(4-methylpiperidin-1-yl)-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 170753388
3-methyl-2-[1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]quinazolin-4-one
CID 126949266
3-methyl-2-[1-(1-methyltriazole-4-carbonyl)pyrrolidin-2-yl]quinazolin-4-one
CID 126949236
8-(1-aminoethyl)-3,6-dimethyl-2-morpholin-4-ylquinazolin-4-one
CID 170754048
2-[1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 169212672
2-[[(1S)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid
CID 170753200
2-[1-[3,6-dimethyl-4-oxo-2-(3-phenylpyrrolidin-1-yl)quinazolin-8-yl]ethylamino]benzoic acid
CID 169212588
2-[1-[2-(3,3-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 170450467
8-[(1R)-1-[4-fluoro-2-[(3S)-3-hydroxypiperidin-1-yl]anilino]ethyl]-3,6-dimethyl-2-(oxan-4-yl)quinazolin-4-one
CID 170753137
(2S)-2-[5-chloro-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylic acid
CID 175123313

Frequently Asked Questions

What is the IUPAC name of 2-[8-(1-hydroxyethyl)-3,6-dimethyl-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[8-(1-hydroxyethyl)-3,6-dimethyl-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylic acid (CID 170167650) is 2-[8-(1-hydroxyethyl)-3,6-dimethyl-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[8-(1-hydroxyethyl)-3,6-dimethyl-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[8-(1-hydroxyethyl)-3,6-dimethyl-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylic acid is Cc1cc(C(C)O)c2nc(C3CCCN3C(=O)O)n(C)c(=O)c2c1.
What is the InChIKey of 2-[8-(1-hydroxyethyl)-3,6-dimethyl-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylic acid?
The InChIKey is RPWQBULEMGHVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-9-7-11(10(2)21)14-12(8-9)16(22)19(3)15(18-14)13-5-4-6-20(13)17(23)24/h7-8,10,13,21H,4-6H2,1-3H3,(H,23,24).
What are the key properties of 2-[8-(1-hydroxyethyl)-3,6-dimethyl-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylic acid?
2-[8-(1-hydroxyethyl)-3,6-dimethyl-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 331.37 g/mol, XLogP of 2.11, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(1-hydroxyethyl)-3,6-dimethyl-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 170167650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).