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

C32H40BrClN6O6 — CID 158153150

IUPAC7-bromo-6-chloro-3-[(2R)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]quinazolin-4-one;3-[(2R)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]quinazolin-4-one
SMILESO=c1c2cc(Cl)c(Br)cc2ncn1C[C@H](O)C[C@H]1NCCC[C@@H]1O.O=c1c2ccccc2ncn1C[C@H](O)C[C@H]1NCCC[C@@H]1O
InChIInChI=1S/C16H19BrClN3O3.C16H21N3O3/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;20-11(8-14-15(21)6-3-7-17-14)9-19-10-18-13-5-2-1-4-12(13)16(19)22/h5-6,8-9,14-15,19,22-23H,1-4,7H2;1-2,4-5,10-11,14-15,17,20-21H,3,6-9H2/t9-,14-,15+;11-,14-,15+/m11/s1
InChIKeyFVJBMEBAAGKRPX-VKVFWEGBSA-N
MW720.07 g/mol
LogP1.94
Rot. Bonds8

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

7-bromo-6-chloro-3-[(2R)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]quinazolin-4-one;3-[(2R)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]quinazolin-4-one (PubChem CID 158153150) has the molecular formula C32H40BrClN6O6 and a molecular weight of 720.07 g/mol. Its IUPAC name is 7-bromo-6-chloro-3-[(2R)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]quinazolin-4-one;3-[(2R)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]quinazolin-4-one.

Molecular Properties

Compound Name7-bromo-6-chloro-3-[(2R)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]quinazolin-4-one;3-[(2R)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]quinazolin-4-one
PubChem CID158153150
Molecular FormulaC32H40BrClN6O6
Molecular Weight720.07 g/mol
Exact Mass718.19
IUPAC Name7-bromo-6-chloro-3-[(2R)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]quinazolin-4-one;3-[(2R)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]quinazolin-4-one
SMILESO=c1c2cc(Cl)c(Br)cc2ncn1C[C@H](O)C[C@H]1NCCC[C@@H]1O.O=c1c2ccccc2ncn1C[C@H](O)C[C@H]1NCCC[C@@H]1O
InChIInChI=1S/C16H19BrClN3O3.C16H21N3O3/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;20-11(8-14-15(21)6-3-7-17-14)9-19-10-18-13-5-2-1-4-12(13)16(19)22/h5-6,8-9,14-15,19,22-23H,1-4,7H2;1-2,4-5,10-11,14-15,17,20-21H,3,6-9H2/t9-,14-,15+;11-,14-,15+/m11/s1
InChIKeyFVJBMEBAAGKRPX-VKVFWEGBSA-N
XLogP1.94
TPSA174.76 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500720.07
LogP ≤ 51.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 7-bromo-6-chloro-3-[(2R)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]quinazolin-4-one;3-[(2R)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]quinazolin-4-one with MolForge

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Related Compounds

7-bromo-6-chloro-3-[(2R)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]quinazolin-4-one
CID 54772245
6-chloro-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-7-methylquinazolin-4-one;hydrochloride
CID 159583169
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-[2-[(3-hydroxypiperidin-2-yl)methyl]prop-2-enyl]quinazolin-4-one
CID 46184866
3-[(2R)-2-hydroxy-3-[(2R,3S)-3-phenylmethoxypiperidin-2-yl]propyl]quinazolin-4-one
CID 101467130
7-bromo-6-chloro-3-[[2-[[(2R,3S)-3-hydroxypiperidin-2-yl]methyl]-1,3-dioxolan-2-yl]methyl]quinazolin-4-one
CID 46185131
CID 159648319
CID 159648319
6-bromo-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-8-methylquinazolin-4-one;hydrochloride
CID 161081269
[(2R,3S)-3-hydroxy-2-[(2R)-2-hydroxy-3-(4-oxoquinazolin-3-yl)propyl]piperidin-1-yl]thallium
CID 163767364
7-bromo-6-chloro-3-[3-(3-hydroxypyrrolidin-2-yl)-2-oxopropyl]quinazolin-4-one
CID 46185640

Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-chloro-3-[(2R)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]quinazolin-4-one;3-[(2R)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]quinazolin-4-one?
The IUPAC name of 7-bromo-6-chloro-3-[(2R)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]quinazolin-4-one;3-[(2R)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]quinazolin-4-one (CID 158153150) is 7-bromo-6-chloro-3-[(2R)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]quinazolin-4-one;3-[(2R)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]quinazolin-4-one.
What is the SMILES notation for 7-bromo-6-chloro-3-[(2R)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]quinazolin-4-one;3-[(2R)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]quinazolin-4-one?
The canonical SMILES for 7-bromo-6-chloro-3-[(2R)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]quinazolin-4-one;3-[(2R)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]quinazolin-4-one is O=c1c2cc(Cl)c(Br)cc2ncn1C[C@H](O)C[C@H]1NCCC[C@@H]1O.O=c1c2ccccc2ncn1C[C@H](O)C[C@H]1NCCC[C@@H]1O.
What is the InChIKey of 7-bromo-6-chloro-3-[(2R)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]quinazolin-4-one;3-[(2R)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]quinazolin-4-one?
The InChIKey is FVJBMEBAAGKRPX-VKVFWEGBSA-N. The full InChI is InChI=1S/C16H19BrClN3O3.C16H21N3O3/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;20-11(8-14-15(21)6-3-7-17-14)9-19-10-18-13-5-2-1-4-12(13)16(19)22/h5-6,8-9,14-15,19,22-23H,1-4,7H2;1-2,4-5,10-11,14-15,17,20-21H,3,6-9H2/t9-,14-,15+;11-,14-,15+/m11/s1.
What are the key properties of 7-bromo-6-chloro-3-[(2R)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]quinazolin-4-one;3-[(2R)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]quinazolin-4-one?
7-bromo-6-chloro-3-[(2R)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]quinazolin-4-one;3-[(2R)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]quinazolin-4-one has a molecular weight of 720.07 g/mol, XLogP of 1.94, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-chloro-3-[(2R)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]quinazolin-4-one;3-[(2R)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]quinazolin-4-one is sourced from PubChem (CID 158153150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).