7-chloro-3-[[1-[(3S)-4-hydroxy-3-phenylbutanoyl]piperidin-4-yl]methyl]quinazolin-4-one

C24H26ClN3O3 — CID 138506180

IUPAC7-chloro-3-[[1-[(3S)-4-hydroxy-3-phenylbutanoyl]piperidin-4-yl]methyl]quinazolin-4-one
SMILESO=C(C[C@H](CO)c1ccccc1)N1CCC(Cn2cnc3cc(Cl)ccc3c2=O)CC1
InChIInChI=1S/C24H26ClN3O3/c25-20-6-7-21-22(13-20)26-16-28(24(21)31)14-17-8-10-27(11-9-17)23(30)12-19(15-29)18-4-2-1-3-5-18/h1-7,13,16-17,19,29H,8-12,14-15H2/t19-/m1/s1
InChIKeyPPUNTLBQNBGPDL-LJQANCHMSA-N
MW439.94 g/mol
LogP3.45
Rot. Bonds6

About 7-chloro-3-[[1-[(3S)-4-hydroxy-3-phenylbutanoyl]piperidin-4-yl]methyl]quinazolin-4-one

7-chloro-3-[[1-[(3S)-4-hydroxy-3-phenylbutanoyl]piperidin-4-yl]methyl]quinazolin-4-one (PubChem CID 138506180) has the molecular formula C24H26ClN3O3 and a molecular weight of 439.94 g/mol. Its IUPAC name is 7-chloro-3-[[1-[(3S)-4-hydroxy-3-phenylbutanoyl]piperidin-4-yl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-3-[[1-[(3S)-4-hydroxy-3-phenylbutanoyl]piperidin-4-yl]methyl]quinazolin-4-one
PubChem CID138506180
Molecular FormulaC24H26ClN3O3
Molecular Weight439.94 g/mol
Exact Mass439.17
IUPAC Name7-chloro-3-[[1-[(3S)-4-hydroxy-3-phenylbutanoyl]piperidin-4-yl]methyl]quinazolin-4-one
SMILESO=C(C[C@H](CO)c1ccccc1)N1CCC(Cn2cnc3cc(Cl)ccc3c2=O)CC1
InChIInChI=1S/C24H26ClN3O3/c25-20-6-7-21-22(13-20)26-16-28(24(21)31)14-17-8-10-27(11-9-17)23(30)12-19(15-29)18-4-2-1-3-5-18/h1-7,13,16-17,19,29H,8-12,14-15H2/t19-/m1/s1
InChIKeyPPUNTLBQNBGPDL-LJQANCHMSA-N
XLogP3.45
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.94
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-chloro-3-[[1-[(3S)-4-hydroxy-3-phenylbutanoyl]piperidin-4-yl]methyl]quinazolin-4-one with MolForge

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Related Compounds

7-ethyl-3-[[1-(3-phenylpropanoyl)piperidin-4-yl]methyl]quinazolin-4-one
CID 142552008
3-[[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]methyl]-7-methoxyquinazolin-4-one
CID 154581941
7-chloro-3-(2-hydroxy-2-phenylethyl)quinazolin-4-one
CID 17407106
3-[[1-(6-chloroquinoxalin-2-yl)piperidin-4-yl]methyl]quinazolin-4-one
CID 154883282
4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxy-N-methyl-N-[(1R)-1-phenylethyl]piperidine-1-carboxamide
CID 155263347
4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxy-N-methyl-N-[(1S)-1-phenylethyl]piperidine-1-carboxamide
CID 138513046
7-fluoro-3-[[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]methyl]quinazolin-4-one
CID 146079002
3-[2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 134012425
7-(3-aminopropyl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]quinazolin-4-one
CID 176578145
3-[[1-(oxane-4-carbonyl)piperidin-4-yl]methyl]quinazolin-4-one
CID 138989035
7-chloro-3-[(1,4-dimethylpiperazin-2-yl)methyl]quinazolin-4-one;bis(2,2,2-trifluoroacetic acid)
CID 154909054
7-chloro-3-[[3-(hydroxymethyl)oxetan-3-yl]methyl]quinazolin-4-one
CID 167976423

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[[1-[(3S)-4-hydroxy-3-phenylbutanoyl]piperidin-4-yl]methyl]quinazolin-4-one?
The IUPAC name of 7-chloro-3-[[1-[(3S)-4-hydroxy-3-phenylbutanoyl]piperidin-4-yl]methyl]quinazolin-4-one (CID 138506180) is 7-chloro-3-[[1-[(3S)-4-hydroxy-3-phenylbutanoyl]piperidin-4-yl]methyl]quinazolin-4-one.
What is the SMILES notation for 7-chloro-3-[[1-[(3S)-4-hydroxy-3-phenylbutanoyl]piperidin-4-yl]methyl]quinazolin-4-one?
The canonical SMILES for 7-chloro-3-[[1-[(3S)-4-hydroxy-3-phenylbutanoyl]piperidin-4-yl]methyl]quinazolin-4-one is O=C(C[C@H](CO)c1ccccc1)N1CCC(Cn2cnc3cc(Cl)ccc3c2=O)CC1.
What is the InChIKey of 7-chloro-3-[[1-[(3S)-4-hydroxy-3-phenylbutanoyl]piperidin-4-yl]methyl]quinazolin-4-one?
The InChIKey is PPUNTLBQNBGPDL-LJQANCHMSA-N. The full InChI is InChI=1S/C24H26ClN3O3/c25-20-6-7-21-22(13-20)26-16-28(24(21)31)14-17-8-10-27(11-9-17)23(30)12-19(15-29)18-4-2-1-3-5-18/h1-7,13,16-17,19,29H,8-12,14-15H2/t19-/m1/s1.
What are the key properties of 7-chloro-3-[[1-[(3S)-4-hydroxy-3-phenylbutanoyl]piperidin-4-yl]methyl]quinazolin-4-one?
7-chloro-3-[[1-[(3S)-4-hydroxy-3-phenylbutanoyl]piperidin-4-yl]methyl]quinazolin-4-one has a molecular weight of 439.94 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[[1-[(3S)-4-hydroxy-3-phenylbutanoyl]piperidin-4-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 138506180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).