[(2R,3S)-3-hydroxy-2-[(2R)-2-hydroxy-3-(4-oxoquinazolin-3-yl)propyl]piperidin-1-yl]thallium

C16H20N3O3Tl — CID 163767364

IUPAC[(2R,3S)-3-hydroxy-2-[(2R)-2-hydroxy-3-(4-oxoquinazolin-3-yl)propyl]piperidin-1-yl]thallium
SMILESO=c1c2ccccc2ncn1C[C@H](O)C[C@@H]1[C@@H](O)CCCN1[Tl]
InChIInChI=1S/C16H20N3O3.Tl/c20-11(8-14-15(21)6-3-7-17-14)9-19-10-18-13-5-2-1-4-12(13)16(19)22;/h1-2,4-5,10-11,14-15,20-21H,3,6-9H2;/q-1;+1/t11-,14-,15+;/m1./s1
InChIKeyMDMPLHHTPUVMKQ-SYSJBZKISA-N
MW506.74 g/mol
LogP0.06
Rot. Bonds4

About [(2R,3S)-3-hydroxy-2-[(2R)-2-hydroxy-3-(4-oxoquinazolin-3-yl)propyl]piperidin-1-yl]thallium

[(2R,3S)-3-hydroxy-2-[(2R)-2-hydroxy-3-(4-oxoquinazolin-3-yl)propyl]piperidin-1-yl]thallium (PubChem CID 163767364) has the molecular formula C16H20N3O3Tl and a molecular weight of 506.74 g/mol. Its IUPAC name is [(2R,3S)-3-hydroxy-2-[(2R)-2-hydroxy-3-(4-oxoquinazolin-3-yl)propyl]piperidin-1-yl]thallium.

Molecular Properties

Compound Name[(2R,3S)-3-hydroxy-2-[(2R)-2-hydroxy-3-(4-oxoquinazolin-3-yl)propyl]piperidin-1-yl]thallium
PubChem CID163767364
Molecular FormulaC16H20N3O3Tl
Molecular Weight506.74 g/mol
Exact Mass507.12
IUPAC Name[(2R,3S)-3-hydroxy-2-[(2R)-2-hydroxy-3-(4-oxoquinazolin-3-yl)propyl]piperidin-1-yl]thallium
SMILESO=c1c2ccccc2ncn1C[C@H](O)C[C@@H]1[C@@H](O)CCCN1[Tl]
InChIInChI=1S/C16H20N3O3.Tl/c20-11(8-14-15(21)6-3-7-17-14)9-19-10-18-13-5-2-1-4-12(13)16(19)22;/h1-2,4-5,10-11,14-15,20-21H,3,6-9H2;/q-1;+1/t11-,14-,15+;/m1./s1
InChIKeyMDMPLHHTPUVMKQ-SYSJBZKISA-N
XLogP0.06
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.74
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2R,3S)-3-hydroxy-2-[(2R)-2-hydroxy-3-(4-oxoquinazolin-3-yl)propyl]piperidin-1-yl]thallium with MolForge

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Related Compounds

3-(3-amino-2-hydroxypropyl)quinazolin-4-one
CID 43212309
3-[(2R)-2-hydroxy-3-[(2R,3S)-3-phenylmethoxypiperidin-2-yl]propyl]quinazolin-4-one
CID 101467130
3-[(2S)-3-[(2R,3S)-1-tert-butylsulfonyl-3-phenylmethoxypiperidin-2-yl]-2-hydroxypropyl]quinazolin-4-one
CID 135014727
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
ethyl (2R,3S)-3-hydroxy-2-[2-oxo-3-(4-oxoquinazolin-3-yl)propyl]piperidine-1-carboxylate
CID 10904816
3-[2-cyclopentyl-2-(ethylamino)ethyl]quinazolin-4-one
CID 104747287
3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 7874856
3-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]quinazolin-4-one
CID 51283425
3-[2-[4-(2-hydroxybutyl)piperazin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 56803097
3-(2-oxo-2-pyrrolidin-1-ylethyl)quinazolin-4-one
CID 4908291
N'-[2-(4-oxoquinazolin-3-yl)acetyl]cyclopropanecarbohydrazide
CID 26799065
3-[(2S)-3-cyclopentyl-2-hydroxypropyl]-6-nitroquinazolin-4-one
CID 99792512

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-hydroxy-2-[(2R)-2-hydroxy-3-(4-oxoquinazolin-3-yl)propyl]piperidin-1-yl]thallium?
The IUPAC name of [(2R,3S)-3-hydroxy-2-[(2R)-2-hydroxy-3-(4-oxoquinazolin-3-yl)propyl]piperidin-1-yl]thallium (CID 163767364) is [(2R,3S)-3-hydroxy-2-[(2R)-2-hydroxy-3-(4-oxoquinazolin-3-yl)propyl]piperidin-1-yl]thallium.
What is the SMILES notation for [(2R,3S)-3-hydroxy-2-[(2R)-2-hydroxy-3-(4-oxoquinazolin-3-yl)propyl]piperidin-1-yl]thallium?
The canonical SMILES for [(2R,3S)-3-hydroxy-2-[(2R)-2-hydroxy-3-(4-oxoquinazolin-3-yl)propyl]piperidin-1-yl]thallium is O=c1c2ccccc2ncn1C[C@H](O)C[C@@H]1[C@@H](O)CCCN1[Tl].
What is the InChIKey of [(2R,3S)-3-hydroxy-2-[(2R)-2-hydroxy-3-(4-oxoquinazolin-3-yl)propyl]piperidin-1-yl]thallium?
The InChIKey is MDMPLHHTPUVMKQ-SYSJBZKISA-N. The full InChI is InChI=1S/C16H20N3O3.Tl/c20-11(8-14-15(21)6-3-7-17-14)9-19-10-18-13-5-2-1-4-12(13)16(19)22;/h1-2,4-5,10-11,14-15,20-21H,3,6-9H2;/q-1;+1/t11-,14-,15+;/m1./s1.
What are the key properties of [(2R,3S)-3-hydroxy-2-[(2R)-2-hydroxy-3-(4-oxoquinazolin-3-yl)propyl]piperidin-1-yl]thallium?
[(2R,3S)-3-hydroxy-2-[(2R)-2-hydroxy-3-(4-oxoquinazolin-3-yl)propyl]piperidin-1-yl]thallium has a molecular weight of 506.74 g/mol, XLogP of 0.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-hydroxy-2-[(2R)-2-hydroxy-3-(4-oxoquinazolin-3-yl)propyl]piperidin-1-yl]thallium is sourced from PubChem (CID 163767364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).