7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;2-hydroxypropanoic acid

C19H23BrClN3O6 — CID 46905589

IUPAC7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;2-hydroxypropanoic acid
SMILESCC(O)C(=O)O.O=C(C[C@H]1NCCC[C@@H]1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O
InChIInChI=1S/C16H17BrClN3O3.C3H6O3/c17-11-6-13-10(5-12(11)18)16(24)21(8-20-13)7-9(22)4-14-15(23)2-1-3-19-14;1-2(4)3(5)6/h5-6,8,14-15,19,23H,1-4,7H2;2,4H,1H3,(H,5,6)/t14-,15+;/m1./s1
InChIKeyGATQERNJKZPJNX-LIOBNPLQSA-N
MW504.77 g/mol
LogP1.34
Rot. Bonds5

About 7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;2-hydroxypropanoic acid

7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;2-hydroxypropanoic acid (PubChem CID 46905589) has the molecular formula C19H23BrClN3O6 and a molecular weight of 504.77 g/mol. Its IUPAC name is 7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;2-hydroxypropanoic acid.

Molecular Properties

Compound Name7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;2-hydroxypropanoic acid
PubChem CID46905589
Molecular FormulaC19H23BrClN3O6
Molecular Weight504.77 g/mol
Exact Mass503.05
IUPAC Name7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;2-hydroxypropanoic acid
SMILESCC(O)C(=O)O.O=C(C[C@H]1NCCC[C@@H]1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O
InChIInChI=1S/C16H17BrClN3O3.C3H6O3/c17-11-6-13-10(5-12(11)18)16(24)21(8-20-13)7-9(22)4-14-15(23)2-1-3-19-14;1-2(4)3(5)6/h5-6,8,14-15,19,23H,1-4,7H2;2,4H,1H3,(H,5,6)/t14-,15+;/m1./s1
InChIKeyGATQERNJKZPJNX-LIOBNPLQSA-N
XLogP1.34
TPSA141.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.77
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

CID 456390
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CID 62894
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CID 11591339
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CID 400772
CID 400772
CID 62891
CID 62891
CID 62893
CID 62893
CID 400771
CID 400771
CID 154701145
CID 154701145
CID 132918666
CID 132918666
CID 23623921
CID 23623921
CID 60196305
CID 60196305
CID 89701654
CID 89701654

Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;2-hydroxypropanoic acid?
The IUPAC name of 7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;2-hydroxypropanoic acid (CID 46905589) is 7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;2-hydroxypropanoic acid.
What is the SMILES notation for 7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;2-hydroxypropanoic acid?
The canonical SMILES for 7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;2-hydroxypropanoic acid is CC(O)C(=O)O.O=C(C[C@H]1NCCC[C@@H]1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O.
What is the InChIKey of 7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;2-hydroxypropanoic acid?
The InChIKey is GATQERNJKZPJNX-LIOBNPLQSA-N. The full InChI is InChI=1S/C16H17BrClN3O3.C3H6O3/c17-11-6-13-10(5-12(11)18)16(24)21(8-20-13)7-9(22)4-14-15(23)2-1-3-19-14;1-2(4)3(5)6/h5-6,8,14-15,19,23H,1-4,7H2;2,4H,1H3,(H,5,6)/t14-,15+;/m1./s1.
What are the key properties of 7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;2-hydroxypropanoic acid?
7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;2-hydroxypropanoic acid has a molecular weight of 504.77 g/mol, XLogP of 1.34, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;2-hydroxypropanoic acid is sourced from PubChem (CID 46905589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).