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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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).