6-chloro-3-[3-(3-methoxypiperidin-2-yl)-2-oxopropyl]-7-methylsulfanylquinazolin-4-one;dihydrobromide

C18H24Br2ClN3O3S — CID 19856593

IUPAC6-chloro-3-[3-(3-methoxypiperidin-2-yl)-2-oxopropyl]-7-methylsulfanylquinazolin-4-one;dihydrobromide
SMILESBr.Br.COC1CCCNC1CC(=O)Cn1cnc2cc(SC)c(Cl)cc2c1=O
InChIInChI=1S/C18H22ClN3O3S.2BrH/c1-25-16-4-3-5-20-15(16)6-11(23)9-22-10-21-14-8-17(26-2)13(19)7-12(14)18(22)24;;/h7-8,10,15-16,20H,3-6,9H2,1-2H3;2*1H
InChIKeyZIFLNYLNNCSDFQ-UHFFFAOYSA-N
MW557.74 g/mol
LogP3.65
Rot. Bonds6

About 6-chloro-3-[3-(3-methoxypiperidin-2-yl)-2-oxopropyl]-7-methylsulfanylquinazolin-4-one;dihydrobromide

6-chloro-3-[3-(3-methoxypiperidin-2-yl)-2-oxopropyl]-7-methylsulfanylquinazolin-4-one;dihydrobromide (PubChem CID 19856593) has the molecular formula C18H24Br2ClN3O3S and a molecular weight of 557.74 g/mol. Its IUPAC name is 6-chloro-3-[3-(3-methoxypiperidin-2-yl)-2-oxopropyl]-7-methylsulfanylquinazolin-4-one;dihydrobromide.

Molecular Properties

Compound Name6-chloro-3-[3-(3-methoxypiperidin-2-yl)-2-oxopropyl]-7-methylsulfanylquinazolin-4-one;dihydrobromide
PubChem CID19856593
Molecular FormulaC18H24Br2ClN3O3S
Molecular Weight557.74 g/mol
Exact Mass554.96
IUPAC Name6-chloro-3-[3-(3-methoxypiperidin-2-yl)-2-oxopropyl]-7-methylsulfanylquinazolin-4-one;dihydrobromide
SMILESBr.Br.COC1CCCNC1CC(=O)Cn1cnc2cc(SC)c(Cl)cc2c1=O
InChIInChI=1S/C18H22ClN3O3S.2BrH/c1-25-16-4-3-5-20-15(16)6-11(23)9-22-10-21-14-8-17(26-2)13(19)7-12(14)18(22)24;;/h7-8,10,15-16,20H,3-6,9H2,1-2H3;2*1H
InChIKeyZIFLNYLNNCSDFQ-UHFFFAOYSA-N
XLogP3.65
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.74
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-fluoro-3-[3-[(2R,3S)-3-methoxypiperidin-2-yl]-2-oxopropyl]-6-methylsulfanylquinazolin-4-one;dihydrobromide
CID 14233641
3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]-7-iodo-6-methylsulfanylquinazolin-4-one;dihydrobromide
CID 19856595
3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]-7-methoxy-6-methylsulfanylquinazolin-4-one;dihydrobromide
CID 19856590
[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-[(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] N-methoxysulfinylcarbamate
CID 170374612
7-chloro-6-[(4-chlorophenyl)methylsulfanyl]-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;dihydrobromide
CID 14233667
7-bromo-6-chloro-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;hydrochloride
CID 169441109
1-[7-bromo-6-chloro-4-(ethylhydrazinylidene)quinazolin-3-yl]-3-(3-methoxypiperidin-2-yl)propan-2-one
CID 54200223
[(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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[3-(3-methoxypiperidin-2-yl)-2-oxopropyl]-7-methylsulfanylquinazolin-4-one;dihydrobromide?
The IUPAC name of 6-chloro-3-[3-(3-methoxypiperidin-2-yl)-2-oxopropyl]-7-methylsulfanylquinazolin-4-one;dihydrobromide (CID 19856593) is 6-chloro-3-[3-(3-methoxypiperidin-2-yl)-2-oxopropyl]-7-methylsulfanylquinazolin-4-one;dihydrobromide.
What is the SMILES notation for 6-chloro-3-[3-(3-methoxypiperidin-2-yl)-2-oxopropyl]-7-methylsulfanylquinazolin-4-one;dihydrobromide?
The canonical SMILES for 6-chloro-3-[3-(3-methoxypiperidin-2-yl)-2-oxopropyl]-7-methylsulfanylquinazolin-4-one;dihydrobromide is Br.Br.COC1CCCNC1CC(=O)Cn1cnc2cc(SC)c(Cl)cc2c1=O.
What is the InChIKey of 6-chloro-3-[3-(3-methoxypiperidin-2-yl)-2-oxopropyl]-7-methylsulfanylquinazolin-4-one;dihydrobromide?
The InChIKey is ZIFLNYLNNCSDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O3S.2BrH/c1-25-16-4-3-5-20-15(16)6-11(23)9-22-10-21-14-8-17(26-2)13(19)7-12(14)18(22)24;;/h7-8,10,15-16,20H,3-6,9H2,1-2H3;2*1H.
What are the key properties of 6-chloro-3-[3-(3-methoxypiperidin-2-yl)-2-oxopropyl]-7-methylsulfanylquinazolin-4-one;dihydrobromide?
6-chloro-3-[3-(3-methoxypiperidin-2-yl)-2-oxopropyl]-7-methylsulfanylquinazolin-4-one;dihydrobromide has a molecular weight of 557.74 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[3-(3-methoxypiperidin-2-yl)-2-oxopropyl]-7-methylsulfanylquinazolin-4-one;dihydrobromide is sourced from PubChem (CID 19856593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).