2-[(3S,5R)-5-hydroxypiperidin-3-yl]-3H-quinazolin-4-one

C13H15N3O2 — CID 137230518

IUPAC2-[(3S,5R)-5-hydroxypiperidin-3-yl]-3H-quinazolin-4-one
SMILESO=c1[nH]c([C@@H]2CNC[C@H](O)C2)nc2ccccc12
InChIInChI=1S/C13H15N3O2/c17-9-5-8(6-14-7-9)12-15-11-4-2-1-3-10(11)13(18)16-12/h1-4,8-9,14,17H,5-7H2,(H,15,16,18)/t8-,9+/m0/s1
InChIKeyFTIQKLAAHVYHBF-DTWKUNHWSA-N
MW245.28 g/mol
LogP0.36
Rot. Bonds1

About 2-[(3S,5R)-5-hydroxypiperidin-3-yl]-3H-quinazolin-4-one

2-[(3S,5R)-5-hydroxypiperidin-3-yl]-3H-quinazolin-4-one (PubChem CID 137230518) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-[(3S,5R)-5-hydroxypiperidin-3-yl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(3S,5R)-5-hydroxypiperidin-3-yl]-3H-quinazolin-4-one
PubChem CID137230518
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name2-[(3S,5R)-5-hydroxypiperidin-3-yl]-3H-quinazolin-4-one
SMILESO=c1[nH]c([C@@H]2CNC[C@H](O)C2)nc2ccccc12
InChIInChI=1S/C13H15N3O2/c17-9-5-8(6-14-7-9)12-15-11-4-2-1-3-10(11)13(18)16-12/h1-4,8-9,14,17H,5-7H2,(H,15,16,18)/t8-,9+/m0/s1
InChIKeyFTIQKLAAHVYHBF-DTWKUNHWSA-N
XLogP0.36
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2S)-morpholin-2-yl]-3H-quinazolin-4-one
CID 178029081
(1R,2S,3S,4R)-N-benzyl-3-(4-oxo-3H-quinazolin-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 136832348
2,2-dimethyl-3-(4-oxo-3H-quinazolin-2-yl)cyclopropane-1-carboxylic acid
CID 135636624
2-(4-oxo-3H-quinazolin-2-yl)-3H-quinazolin-4-one
CID 135465251
2-(3-hydroxy-1-phenylcyclobutyl)-3H-quinazolin-4-one
CID 136505402
(1R,2S,3S,4R)-3-(4-oxo-3H-quinazolin-2-yl)-N-(2-phenylethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 136832350
2-[2-(3,4-dimethylphenyl)cyclopropyl]-3H-quinazolin-4-one
CID 136503291
2-(1-chloroethenyl)-3H-quinazolin-4-one
CID 136903470
2-[1-[1-(4-chlorophenyl)piperidin-4-yl]pyrrolidin-3-yl]-3H-quinazolin-4-one
CID 169148949
2-[1-(cyclopentanecarbonyl)pyrrolidin-2-yl]-3H-quinazolin-4-one
CID 137209357
2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one
CID 175701929
N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-[(3S)-pyrrolidin-3-yl]benzamide
CID 136706433

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5R)-5-hydroxypiperidin-3-yl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(3S,5R)-5-hydroxypiperidin-3-yl]-3H-quinazolin-4-one (CID 137230518) is 2-[(3S,5R)-5-hydroxypiperidin-3-yl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(3S,5R)-5-hydroxypiperidin-3-yl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(3S,5R)-5-hydroxypiperidin-3-yl]-3H-quinazolin-4-one is O=c1[nH]c([C@@H]2CNC[C@H](O)C2)nc2ccccc12.
What is the InChIKey of 2-[(3S,5R)-5-hydroxypiperidin-3-yl]-3H-quinazolin-4-one?
The InChIKey is FTIQKLAAHVYHBF-DTWKUNHWSA-N. The full InChI is InChI=1S/C13H15N3O2/c17-9-5-8(6-14-7-9)12-15-11-4-2-1-3-10(11)13(18)16-12/h1-4,8-9,14,17H,5-7H2,(H,15,16,18)/t8-,9+/m0/s1.
What are the key properties of 2-[(3S,5R)-5-hydroxypiperidin-3-yl]-3H-quinazolin-4-one?
2-[(3S,5R)-5-hydroxypiperidin-3-yl]-3H-quinazolin-4-one has a molecular weight of 245.28 g/mol, XLogP of 0.36, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5R)-5-hydroxypiperidin-3-yl]-3H-quinazolin-4-one is sourced from PubChem (CID 137230518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).