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

C24H23BrClN3O4 — CID 58482503

IUPAC[(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]piperidin-3-yl] 2-phenylacetate
SMILESO=C(C[C@@H]1NCCC[C@H]1OC(=O)Cc1ccccc1)Cn1cnc2cc(Br)c(Cl)cc2c1=O
InChIInChI=1S/C24H23BrClN3O4/c25-18-12-20-17(11-19(18)26)24(32)29(14-28-20)13-16(30)10-21-22(7-4-8-27-21)33-23(31)9-15-5-2-1-3-6-15/h1-3,5-6,11-12,14,21-22,27H,4,7-10,13H2/t21-,22+/m0/s1
InChIKeyDGXXTTSGXQIWRC-FCHUYYIVSA-N
MW532.82 g/mol
LogP3.68
Rot. Bonds7

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

[(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]piperidin-3-yl] 2-phenylacetate (PubChem CID 58482503) has the molecular formula C24H23BrClN3O4 and a molecular weight of 532.82 g/mol. Its IUPAC name is [(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]piperidin-3-yl] 2-phenylacetate.

Molecular Properties

Compound Name[(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]piperidin-3-yl] 2-phenylacetate
PubChem CID58482503
Molecular FormulaC24H23BrClN3O4
Molecular Weight532.82 g/mol
Exact Mass531.06
IUPAC Name[(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]piperidin-3-yl] 2-phenylacetate
SMILESO=C(C[C@@H]1NCCC[C@H]1OC(=O)Cc1ccccc1)Cn1cnc2cc(Br)c(Cl)cc2c1=O
InChIInChI=1S/C24H23BrClN3O4/c25-18-12-20-17(11-19(18)26)24(32)29(14-28-20)13-16(30)10-21-22(7-4-8-27-21)33-23(31)9-15-5-2-1-3-6-15/h1-3,5-6,11-12,14,21-22,27H,4,7-10,13H2/t21-,22+/m0/s1
InChIKeyDGXXTTSGXQIWRC-FCHUYYIVSA-N
XLogP3.68
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.82
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]piperidin-3-yl] 2-phenylacetate 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

[(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
[(2R,3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] propanoate
CID 58482385
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
[(2R,3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] acetate
CID 58482419
7-bromo-6-chloro-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;hydrochloride
CID 169441109
[2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] 2-methylpropanoate
CID 58482421
[2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]piperidin-3-yl] N-methoxysulfinylcarbamate
CID 170374612
[2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]piperidin-3-yl] diethyl phosphate
CID 46186169
7-bromo-6-chloro-3-[3-(3-hydroxypyrrolidin-2-yl)-2-oxopropyl]quinazolin-4-one
CID 46185640
7-benzyl-6-chloro-3-[3-[(2R,3S)-3-hydroxypyrrolidin-2-yl]-2-oxopropyl]quinazolin-4-one
CID 58482448
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 [(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]piperidin-3-yl] 2-phenylacetate?
The IUPAC name of [(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]piperidin-3-yl] 2-phenylacetate (CID 58482503) is [(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]piperidin-3-yl] 2-phenylacetate.
What is the SMILES notation for [(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]piperidin-3-yl] 2-phenylacetate?
The canonical SMILES for [(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]piperidin-3-yl] 2-phenylacetate is O=C(C[C@@H]1NCCC[C@H]1OC(=O)Cc1ccccc1)Cn1cnc2cc(Br)c(Cl)cc2c1=O.
What is the InChIKey of [(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]piperidin-3-yl] 2-phenylacetate?
The InChIKey is DGXXTTSGXQIWRC-FCHUYYIVSA-N. The full InChI is InChI=1S/C24H23BrClN3O4/c25-18-12-20-17(11-19(18)26)24(32)29(14-28-20)13-16(30)10-21-22(7-4-8-27-21)33-23(31)9-15-5-2-1-3-6-15/h1-3,5-6,11-12,14,21-22,27H,4,7-10,13H2/t21-,22+/m0/s1.
What are the key properties of [(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]piperidin-3-yl] 2-phenylacetate?
[(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]piperidin-3-yl] 2-phenylacetate has a molecular weight of 532.82 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]piperidin-3-yl] 2-phenylacetate is sourced from PubChem (CID 58482503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).