3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]-8-methyl-4-oxoquinazoline-6-carbonitrile;hydrochloride

C18H21ClN4O3 — CID 159592066

IUPAC3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]-8-methyl-4-oxoquinazoline-6-carbonitrile;hydrochloride
SMILESCc1cc(C#N)cc2c(=O)n(CC(=O)C[C@H]3NCCC[C@@H]3O)cnc12.Cl
InChIInChI=1S/C18H20N4O3.ClH/c1-11-5-12(8-19)6-14-17(11)21-10-22(18(14)25)9-13(23)7-15-16(24)3-2-4-20-15;/h5-6,10,15-16,20,24H,2-4,7,9H2,1H3;1H/t15-,16+;/m1./s1
InChIKeyCEZFBIYBJHPREV-RCPFAERMSA-N
MW376.84 g/mol
LogP1.07
Rot. Bonds4

About 3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]-8-methyl-4-oxoquinazoline-6-carbonitrile;hydrochloride

3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]-8-methyl-4-oxoquinazoline-6-carbonitrile;hydrochloride (PubChem CID 159592066) has the molecular formula C18H21ClN4O3 and a molecular weight of 376.84 g/mol. Its IUPAC name is 3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]-8-methyl-4-oxoquinazoline-6-carbonitrile;hydrochloride.

Molecular Properties

Compound Name3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]-8-methyl-4-oxoquinazoline-6-carbonitrile;hydrochloride
PubChem CID159592066
Molecular FormulaC18H21ClN4O3
Molecular Weight376.84 g/mol
Exact Mass376.13
IUPAC Name3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]-8-methyl-4-oxoquinazoline-6-carbonitrile;hydrochloride
SMILESCc1cc(C#N)cc2c(=O)n(CC(=O)C[C@H]3NCCC[C@@H]3O)cnc12.Cl
InChIInChI=1S/C18H20N4O3.ClH/c1-11-5-12(8-19)6-14-17(11)21-10-22(18(14)25)9-13(23)7-15-16(24)3-2-4-20-15;/h5-6,10,15-16,20,24H,2-4,7,9H2,1H3;1H/t15-,16+;/m1./s1
InChIKeyCEZFBIYBJHPREV-RCPFAERMSA-N
XLogP1.07
TPSA108.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]-8-methyl-4-oxoquinazoline-6-carbonitrile;hydrochloride with MolForge

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Related Compounds

3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]-4-oxoquinazoline-6-carbonitrile
CID 14233671
6,7,8-trichloro-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one
CID 58482464
6,7-dibromo-3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]quinazolin-4-one
CID 160595097
3-[3-[(2S,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one
CID 11208839
7-bromo-6-chloro-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;hydrochloride
CID 169441109
6,7-dichloro-3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]thieno[3,2-d]pyrimidin-4-one
CID 14050409
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
3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]-7-iodo-6-methylsulfanylquinazolin-4-one;dihydrobromide
CID 19856595
6-bromo-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-8-methylquinazolin-4-one;hydrochloride
CID 161081269
3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]-6-(trifluoromethyl)quinazolin-4-one;dihydrobromide
CID 67873969
3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]-7-methoxy-6-methylsulfanylquinazolin-4-one;dihydrobromide
CID 19856590

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]-8-methyl-4-oxoquinazoline-6-carbonitrile;hydrochloride?
The IUPAC name of 3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]-8-methyl-4-oxoquinazoline-6-carbonitrile;hydrochloride (CID 159592066) is 3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]-8-methyl-4-oxoquinazoline-6-carbonitrile;hydrochloride.
What is the SMILES notation for 3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]-8-methyl-4-oxoquinazoline-6-carbonitrile;hydrochloride?
The canonical SMILES for 3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]-8-methyl-4-oxoquinazoline-6-carbonitrile;hydrochloride is Cc1cc(C#N)cc2c(=O)n(CC(=O)C[C@H]3NCCC[C@@H]3O)cnc12.Cl.
What is the InChIKey of 3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]-8-methyl-4-oxoquinazoline-6-carbonitrile;hydrochloride?
The InChIKey is CEZFBIYBJHPREV-RCPFAERMSA-N. The full InChI is InChI=1S/C18H20N4O3.ClH/c1-11-5-12(8-19)6-14-17(11)21-10-22(18(14)25)9-13(23)7-15-16(24)3-2-4-20-15;/h5-6,10,15-16,20,24H,2-4,7,9H2,1H3;1H/t15-,16+;/m1./s1.
What are the key properties of 3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]-8-methyl-4-oxoquinazoline-6-carbonitrile;hydrochloride?
3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]-8-methyl-4-oxoquinazoline-6-carbonitrile;hydrochloride has a molecular weight of 376.84 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]-8-methyl-4-oxoquinazoline-6-carbonitrile;hydrochloride is sourced from PubChem (CID 159592066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).