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

C19H23BrClN3O6 — CID 23623921

IUPAC7-bromo-6-chloro-3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]quinazolin-4-one;2-hydroxypropanoic acid
SMILESCC(O)C(=O)O.O=C(CC1NCCCC1O)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)
InChIKeyGATQERNJKZPJNX-UHFFFAOYSA-N
MW504.77 g/mol
LogP1.34
Rot. Bonds5

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

7-bromo-6-chloro-3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]quinazolin-4-one;2-hydroxypropanoic acid (PubChem CID 23623921) has the molecular formula C19H23BrClN3O6 and a molecular weight of 504.77 g/mol. Its IUPAC name is 7-bromo-6-chloro-3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]quinazolin-4-one;2-hydroxypropanoic acid.

Molecular Properties

Compound Name7-bromo-6-chloro-3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]quinazolin-4-one;2-hydroxypropanoic acid
PubChem CID23623921
Molecular FormulaC19H23BrClN3O6
Molecular Weight504.77 g/mol
Exact Mass503.05
IUPAC Name7-bromo-6-chloro-3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]quinazolin-4-one;2-hydroxypropanoic acid
SMILESCC(O)C(=O)O.O=C(CC1NCCCC1O)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)
InChIKeyGATQERNJKZPJNX-UHFFFAOYSA-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

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CID 400772
CID 62891
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CID 62893
CID 62893
CID 400771
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CID 154701145
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CID 132918666
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CID 60196305
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CID 89701654
CID 89701654

Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-chloro-3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]quinazolin-4-one;2-hydroxypropanoic acid?
The IUPAC name of 7-bromo-6-chloro-3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]quinazolin-4-one;2-hydroxypropanoic acid (CID 23623921) is 7-bromo-6-chloro-3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]quinazolin-4-one;2-hydroxypropanoic acid.
What is the SMILES notation for 7-bromo-6-chloro-3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]quinazolin-4-one;2-hydroxypropanoic acid?
The canonical SMILES for 7-bromo-6-chloro-3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]quinazolin-4-one;2-hydroxypropanoic acid is CC(O)C(=O)O.O=C(CC1NCCCC1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O.
What is the InChIKey of 7-bromo-6-chloro-3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]quinazolin-4-one;2-hydroxypropanoic acid?
The InChIKey is GATQERNJKZPJNX-UHFFFAOYSA-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).
What are the key properties of 7-bromo-6-chloro-3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]quinazolin-4-one;2-hydroxypropanoic acid?
7-bromo-6-chloro-3-[3-(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-(3-hydroxypiperidin-2-yl)-2-oxopropyl]quinazolin-4-one;2-hydroxypropanoic acid is sourced from PubChem (CID 23623921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).