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

C19H21BrClN3O5 — CID 177256978

IUPACethyl (3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate
SMILESCCOC(=O)N1CCC[C@H](O)C1CC(=O)Cn1cnc2cc(Br)c(Cl)cc2c1=O
InChIInChI=1S/C19H21BrClN3O5/c1-2-29-19(28)24-5-3-4-17(26)16(24)6-11(25)9-23-10-22-15-8-13(20)14(21)7-12(15)18(23)27/h7-8,10,16-17,26H,2-6,9H2,1H3/t16?,17-/m0/s1
InChIKeyMUXVDXNIAOGHSU-DJNXLDHESA-N
MW486.75 g/mol
LogP2.75
Rot. Bonds5

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

ethyl (3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate (PubChem CID 177256978) has the molecular formula C19H21BrClN3O5 and a molecular weight of 486.75 g/mol. Its IUPAC name is ethyl (3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate
PubChem CID177256978
Molecular FormulaC19H21BrClN3O5
Molecular Weight486.75 g/mol
Exact Mass485.04
IUPAC Nameethyl (3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate
SMILESCCOC(=O)N1CCC[C@H](O)C1CC(=O)Cn1cnc2cc(Br)c(Cl)cc2c1=O
InChIInChI=1S/C19H21BrClN3O5/c1-2-29-19(28)24-5-3-4-17(26)16(24)6-11(25)9-23-10-22-15-8-13(20)14(21)7-12(15)18(23)27/h7-8,10,16-17,26H,2-6,9H2,1H3/t16?,17-/m0/s1
InChIKeyMUXVDXNIAOGHSU-DJNXLDHESA-N
XLogP2.75
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.75
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl (3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate
CID 58482384
(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-hydroxypiperidine-1-carboxylic acid
CID 58482420
ethyl (2R,3S)-3-hydroxy-2-[2-oxo-3-(4-oxoquinazolin-3-yl)propyl]piperidine-1-carboxylate
CID 10904816
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
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
prop-2-enyl 2-[3-[6-[(4-bromophenyl)methylsulfanyl]-7-chloro-4-oxoquinazolin-3-yl]-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate
CID 19856599
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
prop-2-enyl (2R,3S)-2-[3-(7-bromo-6-methylsulfanyl-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-methoxypiperidine-1-carboxylate
CID 14699332

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate?
The IUPAC name of ethyl (3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate (CID 177256978) is ethyl (3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for ethyl (3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate?
The canonical SMILES for ethyl (3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate is CCOC(=O)N1CCC[C@H](O)C1CC(=O)Cn1cnc2cc(Br)c(Cl)cc2c1=O.
What is the InChIKey of ethyl (3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate?
The InChIKey is MUXVDXNIAOGHSU-DJNXLDHESA-N. The full InChI is InChI=1S/C19H21BrClN3O5/c1-2-29-19(28)24-5-3-4-17(26)16(24)6-11(25)9-23-10-22-15-8-13(20)14(21)7-12(15)18(23)27/h7-8,10,16-17,26H,2-6,9H2,1H3/t16?,17-/m0/s1.
What are the key properties of ethyl (3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate?
ethyl (3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate has a molecular weight of 486.75 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 177256978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).