[(2R,3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] propanoate

C18H19BrClN3O4 — CID 58482385

IUPAC[(2R,3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] propanoate
SMILESCCC(=O)O[C@H]1CCN[C@@H]1CC(=O)Cn1cnc2cc(Br)c(Cl)cc2c1=O
InChIInChI=1S/C18H19BrClN3O4/c1-2-17(25)27-16-3-4-21-15(16)5-10(24)8-23-9-22-14-7-12(19)13(20)6-11(14)18(23)26/h6-7,9,15-16,21H,2-5,8H2,1H3/t15-,16+/m1/s1
InChIKeyXXXMLPKPWCPLNH-CVEARBPZSA-N
MW456.72 g/mol
LogP2.46
Rot. Bonds6

About [(2R,3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] propanoate

[(2R,3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] propanoate (PubChem CID 58482385) has the molecular formula C18H19BrClN3O4 and a molecular weight of 456.72 g/mol. Its IUPAC name is [(2R,3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] propanoate.

Molecular Properties

Compound Name[(2R,3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] propanoate
PubChem CID58482385
Molecular FormulaC18H19BrClN3O4
Molecular Weight456.72 g/mol
Exact Mass455.02
IUPAC Name[(2R,3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] propanoate
SMILESCCC(=O)O[C@H]1CCN[C@@H]1CC(=O)Cn1cnc2cc(Br)c(Cl)cc2c1=O
InChIInChI=1S/C18H19BrClN3O4/c1-2-17(25)27-16-3-4-21-15(16)5-10(24)8-23-9-22-14-7-12(19)13(20)6-11(14)18(23)26/h6-7,9,15-16,21H,2-5,8H2,1H3/t15-,16+/m1/s1
InChIKeyXXXMLPKPWCPLNH-CVEARBPZSA-N
XLogP2.46
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.72
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2R,3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] acetate
CID 58482419
[2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] 2-methylpropanoate
CID 58482421
7-bromo-6-chloro-3-[3-(3-hydroxypyrrolidin-2-yl)-2-oxopropyl]quinazolin-4-one
CID 46185640
[(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]piperidin-3-yl] 2-phenylacetate
CID 58482503
7-bromo-6-chloro-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one
CID 169441110
7-bromo-6-chloro-3-[3-[(2R,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;7-bromo-6-chloro-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;7-bromo-6-chloro-3-[3-[(2S,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one
CID 159308608
[2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]piperidin-3-yl] diethyl phosphate
CID 46186169
[2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]piperidin-3-yl] N-methoxysulfinylcarbamate
CID 170374612
7-bromo-6-chloro-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;hydrochloride
CID 169441109
[(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] acetate;[(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] benzoate;[(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] 2-methylpropanoate;[(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] 2-phenylacetate
CID 160538245
1-[7-bromo-6-chloro-4-(ethylhydrazinylidene)quinazolin-3-yl]-3-(3-methoxypiperidin-2-yl)propan-2-one
CID 54200223
6,7-dibromo-3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]quinazolin-4-one
CID 160595097

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] propanoate?
The IUPAC name of [(2R,3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] propanoate (CID 58482385) is [(2R,3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] propanoate.
What is the SMILES notation for [(2R,3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] propanoate?
The canonical SMILES for [(2R,3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] propanoate is CCC(=O)O[C@H]1CCN[C@@H]1CC(=O)Cn1cnc2cc(Br)c(Cl)cc2c1=O.
What is the InChIKey of [(2R,3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] propanoate?
The InChIKey is XXXMLPKPWCPLNH-CVEARBPZSA-N. The full InChI is InChI=1S/C18H19BrClN3O4/c1-2-17(25)27-16-3-4-21-15(16)5-10(24)8-23-9-22-14-7-12(19)13(20)6-11(14)18(23)26/h6-7,9,15-16,21H,2-5,8H2,1H3/t15-,16+/m1/s1.
What are the key properties of [(2R,3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] propanoate?
[(2R,3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] propanoate has a molecular weight of 456.72 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] propanoate is sourced from PubChem (CID 58482385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).