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

C17H22Br2IN3O3S — CID 19856595

IUPAC3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]-7-iodo-6-methylsulfanylquinazolin-4-one;dihydrobromide
SMILESBr.Br.CSc1cc2c(=O)n(CC(=O)CC3NCCCC3O)cnc2cc1I
InChIInChI=1S/C17H20IN3O3S.2BrH/c1-25-16-6-11-13(7-12(16)18)20-9-21(17(11)24)8-10(22)5-14-15(23)3-2-4-19-14;;/h6-7,9,14-15,19,23H,2-5,8H2,1H3;2*1H
InChIKeyIIWGUAXTORPMSP-UHFFFAOYSA-N
MW635.16 g/mol
LogP2.95
Rot. Bonds5

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

3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]-7-iodo-6-methylsulfanylquinazolin-4-one;dihydrobromide (PubChem CID 19856595) has the molecular formula C17H22Br2IN3O3S and a molecular weight of 635.16 g/mol. Its IUPAC name is 3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]-7-iodo-6-methylsulfanylquinazolin-4-one;dihydrobromide.

Molecular Properties

Compound Name3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]-7-iodo-6-methylsulfanylquinazolin-4-one;dihydrobromide
PubChem CID19856595
Molecular FormulaC17H22Br2IN3O3S
Molecular Weight635.16 g/mol
Exact Mass632.88
IUPAC Name3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]-7-iodo-6-methylsulfanylquinazolin-4-one;dihydrobromide
SMILESBr.Br.CSc1cc2c(=O)n(CC(=O)CC3NCCCC3O)cnc2cc1I
InChIInChI=1S/C17H20IN3O3S.2BrH/c1-25-16-6-11-13(7-12(16)18)20-9-21(17(11)24)8-10(22)5-14-15(23)3-2-4-19-14;;/h6-7,9,14-15,19,23H,2-5,8H2,1H3;2*1H
InChIKeyIIWGUAXTORPMSP-UHFFFAOYSA-N
XLogP2.95
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.16
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]-7-methoxy-6-methylsulfanylquinazolin-4-one;dihydrobromide
CID 19856590
6,7-dibromo-3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]quinazolin-4-one
CID 160595097
7-chloro-6-[(4-chlorophenyl)methylsulfanyl]-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;dihydrobromide
CID 14233667
7-fluoro-3-[3-[(2R,3S)-3-methoxypiperidin-2-yl]-2-oxopropyl]-6-methylsulfanylquinazolin-4-one;dihydrobromide
CID 14233641
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
6-chloro-3-[3-(3-methoxypiperidin-2-yl)-2-oxopropyl]-7-methylsulfanylquinazolin-4-one;dihydrobromide
CID 19856593
7-bromo-6-chloro-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;hydrochloride
CID 169441109
3-[3-[(2S,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one
CID 11208839
3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]-6-(trifluoromethyl)quinazolin-4-one;dihydrobromide
CID 67873969
6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]-7-pyridin-4-ylquinazolin-4-one
CID 58482362
3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]-4-oxoquinazoline-6-carbonitrile
CID 14233671

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]-7-iodo-6-methylsulfanylquinazolin-4-one;dihydrobromide?
The IUPAC name of 3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]-7-iodo-6-methylsulfanylquinazolin-4-one;dihydrobromide (CID 19856595) is 3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]-7-iodo-6-methylsulfanylquinazolin-4-one;dihydrobromide.
What is the SMILES notation for 3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]-7-iodo-6-methylsulfanylquinazolin-4-one;dihydrobromide?
The canonical SMILES for 3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]-7-iodo-6-methylsulfanylquinazolin-4-one;dihydrobromide is Br.Br.CSc1cc2c(=O)n(CC(=O)CC3NCCCC3O)cnc2cc1I.
What is the InChIKey of 3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]-7-iodo-6-methylsulfanylquinazolin-4-one;dihydrobromide?
The InChIKey is IIWGUAXTORPMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20IN3O3S.2BrH/c1-25-16-6-11-13(7-12(16)18)20-9-21(17(11)24)8-10(22)5-14-15(23)3-2-4-19-14;;/h6-7,9,14-15,19,23H,2-5,8H2,1H3;2*1H.
What are the key properties of 3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]-7-iodo-6-methylsulfanylquinazolin-4-one;dihydrobromide?
3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]-7-iodo-6-methylsulfanylquinazolin-4-one;dihydrobromide has a molecular weight of 635.16 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]-7-iodo-6-methylsulfanylquinazolin-4-one;dihydrobromide is sourced from PubChem (CID 19856595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).