tert-butyl 2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate

C21H25BrClN3O5 — CID 58482384

IUPACtert-butyl 2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(O)C1CC(=O)Cn1cnc2cc(Br)c(Cl)cc2c1=O
InChIInChI=1S/C21H25BrClN3O5/c1-21(2,3)31-20(30)26-6-4-5-18(28)17(26)7-12(27)10-25-11-24-16-9-14(22)15(23)8-13(16)19(25)29/h8-9,11,17-18,28H,4-7,10H2,1-3H3
InChIKeyQNEZCKLDNGVZQV-UHFFFAOYSA-N
MW514.80 g/mol
LogP3.53
Rot. Bonds4

About tert-butyl 2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate

tert-butyl 2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate (PubChem CID 58482384) has the molecular formula C21H25BrClN3O5 and a molecular weight of 514.80 g/mol. Its IUPAC name is tert-butyl 2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate
PubChem CID58482384
Molecular FormulaC21H25BrClN3O5
Molecular Weight514.80 g/mol
Exact Mass513.07
IUPAC Nametert-butyl 2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(O)C1CC(=O)Cn1cnc2cc(Br)c(Cl)cc2c1=O
InChIInChI=1S/C21H25BrClN3O5/c1-21(2,3)31-20(30)26-6-4-5-18(28)17(26)7-12(27)10-25-11-24-16-9-14(22)15(23)8-13(16)19(25)29/h8-9,11,17-18,28H,4-7,10H2,1-3H3
InChIKeyQNEZCKLDNGVZQV-UHFFFAOYSA-N
XLogP3.53
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.80
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate 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
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
(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-hydroxypiperidine-1-carboxylic acid
CID 58482420
CID 159648319
CID 159648319
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-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;hydrochloride
CID 169441109
tert-butyl (2S,3S)-3-(methoxymethoxy)-2-[2-oxo-3-(4-oxoquinazolin-3-yl)propyl]piperidine-1-carboxylate
CID 25067607
ethyl (2R,3S)-3-hydroxy-2-[2-oxo-3-(4-oxoquinazolin-3-yl)propyl]piperidine-1-carboxylate
CID 10904816
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-oxopropyl)quinazolin-4-one
CID 143941840

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate (CID 58482384) is tert-butyl 2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(O)C1CC(=O)Cn1cnc2cc(Br)c(Cl)cc2c1=O.
What is the InChIKey of tert-butyl 2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate?
The InChIKey is QNEZCKLDNGVZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrClN3O5/c1-21(2,3)31-20(30)26-6-4-5-18(28)17(26)7-12(27)10-25-11-24-16-9-14(22)15(23)8-13(16)19(25)29/h8-9,11,17-18,28H,4-7,10H2,1-3H3.
What are the key properties of tert-butyl 2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate?
tert-butyl 2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate has a molecular weight of 514.80 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 58482384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).