(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-hydroxypiperidine-1-carboxylic acid

C17H17BrClN3O5 — CID 58482420

IUPAC(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-hydroxypiperidine-1-carboxylic acid
SMILESO=C(C[C@H]1[C@H](O)CCCN1C(=O)O)Cn1cnc2cc(Br)c(Cl)cc2c1=O
InChIInChI=1S/C17H17BrClN3O5/c18-11-6-13-10(5-12(11)19)16(25)21(8-20-13)7-9(23)4-14-15(24)2-1-3-22(14)17(26)27/h5-6,8,14-15,24H,1-4,7H2,(H,26,27)/t14-,15+/m0/s1
InChIKeyBTSJGTVYALZCRP-LSDHHAIUSA-N
MW458.70 g/mol
LogP2.27
Rot. Bonds4

About (2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-hydroxypiperidine-1-carboxylic acid

(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-hydroxypiperidine-1-carboxylic acid (PubChem CID 58482420) has the molecular formula C17H17BrClN3O5 and a molecular weight of 458.70 g/mol. Its IUPAC name is (2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-hydroxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-hydroxypiperidine-1-carboxylic acid
PubChem CID58482420
Molecular FormulaC17H17BrClN3O5
Molecular Weight458.70 g/mol
Exact Mass457.00
IUPAC Name(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-hydroxypiperidine-1-carboxylic acid
SMILESO=C(C[C@H]1[C@H](O)CCCN1C(=O)O)Cn1cnc2cc(Br)c(Cl)cc2c1=O
InChIInChI=1S/C17H17BrClN3O5/c18-11-6-13-10(5-12(11)19)16(25)21(8-20-13)7-9(23)4-14-15(24)2-1-3-22(14)17(26)27/h5-6,8,14-15,24H,1-4,7H2,(H,26,27)/t14-,15+/m0/s1
InChIKeyBTSJGTVYALZCRP-LSDHHAIUSA-N
XLogP2.27
TPSA112.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.70
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-hydroxypiperidine-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl (3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate
CID 177256978
tert-butyl 2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate
CID 58482384
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
7-bromo-6-chloro-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;hydrochloride
CID 169441109
7-bromo-6-chloro-3-[3-(3-hydroxypyrrolidin-2-yl)-2-oxopropyl]quinazolin-4-one
CID 46185640
7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;tert-butyl (2R,3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 158979730
tert-butyl 2-[3-[6-chloro-4-oxo-7-(2-trimethylsilylethynyl)quinazolin-3-yl]-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate
CID 58482409
7-bromo-6-chloro-3-(2-oxopropyl)quinazolin-4-one
CID 143941840
prop-2-enyl 2-[3-[6-[(4-bromophenyl)methylsulfanyl]-7-chloro-4-oxoquinazolin-3-yl]-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate
CID 19856599
prop-2-enyl (2R,3S)-2-[3-[6-[(4-bromophenyl)methylsulfanyl]-7-chloro-4-oxoquinazolin-3-yl]-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate
CID 22839294
7-bromo-6-chloro-3-[2-[(3-hydroxypiperidin-2-yl)methyl]prop-2-enyl]quinazolin-4-one
CID 46184866

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-hydroxypiperidine-1-carboxylic acid?
The IUPAC name of (2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-hydroxypiperidine-1-carboxylic acid (CID 58482420) is (2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-hydroxypiperidine-1-carboxylic acid.
What is the SMILES notation for (2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-hydroxypiperidine-1-carboxylic acid?
The canonical SMILES for (2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-hydroxypiperidine-1-carboxylic acid is O=C(C[C@H]1[C@H](O)CCCN1C(=O)O)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]-3-hydroxypiperidine-1-carboxylic acid?
The InChIKey is BTSJGTVYALZCRP-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H17BrClN3O5/c18-11-6-13-10(5-12(11)19)16(25)21(8-20-13)7-9(23)4-14-15(24)2-1-3-22(14)17(26)27/h5-6,8,14-15,24H,1-4,7H2,(H,26,27)/t14-,15+/m0/s1.
What are the key properties of (2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-hydroxypiperidine-1-carboxylic acid?
(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-hydroxypiperidine-1-carboxylic acid has a molecular weight of 458.70 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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]-3-hydroxypiperidine-1-carboxylic acid is sourced from PubChem (CID 58482420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).