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

C18H25Br2N3O4S — CID 19856590

IUPAC3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]-7-methoxy-6-methylsulfanylquinazolin-4-one;dihydrobromide
SMILESBr.Br.COc1cc2ncn(CC(=O)CC3NCCCC3O)c(=O)c2cc1SC
InChIInChI=1S/C18H23N3O4S.2BrH/c1-25-16-8-13-12(7-17(16)26-2)18(24)21(10-20-13)9-11(22)6-14-15(23)4-3-5-19-14;;/h7-8,10,14-15,19,23H,3-6,9H2,1-2H3;2*1H
InChIKeyDQJAZFCZVIJXQL-UHFFFAOYSA-N
MW539.29 g/mol
LogP2.35
Rot. Bonds6

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

3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]-7-methoxy-6-methylsulfanylquinazolin-4-one;dihydrobromide (PubChem CID 19856590) has the molecular formula C18H25Br2N3O4S and a molecular weight of 539.29 g/mol. Its IUPAC name is 3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]-7-methoxy-6-methylsulfanylquinazolin-4-one;dihydrobromide.

Molecular Properties

Compound Name3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]-7-methoxy-6-methylsulfanylquinazolin-4-one;dihydrobromide
PubChem CID19856590
Molecular FormulaC18H25Br2N3O4S
Molecular Weight539.29 g/mol
Exact Mass536.99
IUPAC Name3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]-7-methoxy-6-methylsulfanylquinazolin-4-one;dihydrobromide
SMILESBr.Br.COc1cc2ncn(CC(=O)CC3NCCCC3O)c(=O)c2cc1SC
InChIInChI=1S/C18H23N3O4S.2BrH/c1-25-16-8-13-12(7-17(16)26-2)18(24)21(10-20-13)9-11(22)6-14-15(23)4-3-5-19-14;;/h7-8,10,14-15,19,23H,3-6,9H2,1-2H3;2*1H
InChIKeyDQJAZFCZVIJXQL-UHFFFAOYSA-N
XLogP2.35
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.29
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]-7-methoxy-6-methylsulfanylquinazolin-4-one;dihydrobromide?
The IUPAC name of 3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]-7-methoxy-6-methylsulfanylquinazolin-4-one;dihydrobromide (CID 19856590) is 3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]-7-methoxy-6-methylsulfanylquinazolin-4-one;dihydrobromide.
What is the SMILES notation for 3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]-7-methoxy-6-methylsulfanylquinazolin-4-one;dihydrobromide?
The canonical SMILES for 3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]-7-methoxy-6-methylsulfanylquinazolin-4-one;dihydrobromide is Br.Br.COc1cc2ncn(CC(=O)CC3NCCCC3O)c(=O)c2cc1SC.
What is the InChIKey of 3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]-7-methoxy-6-methylsulfanylquinazolin-4-one;dihydrobromide?
The InChIKey is DQJAZFCZVIJXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S.2BrH/c1-25-16-8-13-12(7-17(16)26-2)18(24)21(10-20-13)9-11(22)6-14-15(23)4-3-5-19-14;;/h7-8,10,14-15,19,23H,3-6,9H2,1-2H3;2*1H.
What are the key properties of 3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]-7-methoxy-6-methylsulfanylquinazolin-4-one;dihydrobromide?
3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]-7-methoxy-6-methylsulfanylquinazolin-4-one;dihydrobromide has a molecular weight of 539.29 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]-7-methoxy-6-methylsulfanylquinazolin-4-one;dihydrobromide is sourced from PubChem (CID 19856590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).