3-[[4-hydroxy-1-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperidin-4-yl]methyl]-7-methylquinazolin-4-one

C25H27N3O3 — CID 170125371

IUPAC3-[[4-hydroxy-1-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperidin-4-yl]methyl]-7-methylquinazolin-4-one
SMILESCc1ccc2c(=O)n(CC3(O)CCN(C(=O)[C@@H]4C[C@H]4c4ccccc4)CC3)cnc2c1
InChIInChI=1S/C25H27N3O3/c1-17-7-8-19-22(13-17)26-16-28(23(19)29)15-25(31)9-11-27(12-10-25)24(30)21-14-20(21)18-5-3-2-4-6-18/h2-8,13,16,20-21,31H,9-12,14-15H2,1H3/t20-,21+/m0/s1
InChIKeyQQNVOHHDOUOAEW-LEWJYISDSA-N
MW417.51 g/mol
LogP2.86
Rot. Bonds4

About 3-[[4-hydroxy-1-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperidin-4-yl]methyl]-7-methylquinazolin-4-one

3-[[4-hydroxy-1-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperidin-4-yl]methyl]-7-methylquinazolin-4-one (PubChem CID 170125371) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperidin-4-yl]methyl]-7-methylquinazolin-4-one.

Molecular Properties

Compound Name3-[[4-hydroxy-1-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperidin-4-yl]methyl]-7-methylquinazolin-4-one
PubChem CID170125371
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name3-[[4-hydroxy-1-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperidin-4-yl]methyl]-7-methylquinazolin-4-one
SMILESCc1ccc2c(=O)n(CC3(O)CCN(C(=O)[C@@H]4C[C@H]4c4ccccc4)CC3)cnc2c1
InChIInChI=1S/C25H27N3O3/c1-17-7-8-19-22(13-17)26-16-28(23(19)29)15-25(31)9-11-27(12-10-25)24(30)21-14-20(21)18-5-3-2-4-6-18/h2-8,13,16,20-21,31H,9-12,14-15H2,1H3/t20-,21+/m0/s1
InChIKeyQQNVOHHDOUOAEW-LEWJYISDSA-N
XLogP2.86
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[4-hydroxy-1-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperidin-4-yl]methyl]-7-methylquinazolin-4-one with MolForge

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Related Compounds

3-[[4-hydroxy-1-[(1R,2R)-2-phenylcyclohexanecarbonyl]piperidin-4-yl]methyl]pyrido[3,2-d]pyrimidin-4-one
CID 150037575
3-[[4-hydroxy-1-[(3R,4R)-1-(3-methylbenzoyl)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
CID 138540578
3-[[4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-6,8-dimethylpyrimido[5,4-b]indolizin-4-one
CID 138608373
6-amino-3-[[4-hydroxy-1-[(1S,2S)-2-phenylcyclohexanecarbonyl]piperidin-4-yl]methyl]pyrido[3,2-d]pyrimidin-4-one
CID 155433977
N-benzyl-4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidine-1-carboxamide
CID 138512888
6-[[4-hydroxy-1-[(1R,2R)-2-phenylcyclohexanecarbonyl]piperidin-4-yl]methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one
CID 151080774
3-[[1-[(3R,4R)-1-benzoyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
CID 138539992
3-[[1-[(3R,4R)-1-(2,2-dimethylpropanoyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one
CID 138609581
3-[[4-hydroxy-1-(2-phenylcyclohexanecarbonyl)piperidin-4-yl]methyl]-7-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-4-one
CID 155434051
3-[[1-[(3S,4S)-1-benzyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-ethylpyrrolo[2,3-d]pyrimidin-4-one
CID 138539844
tert-butyl 4-[(7-amino-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidine-1-carboxylate
CID 146923575
3-[[1-(cyclohex-3-ene-1-carbonyl)-4-hydroxypiperidin-4-yl]methyl]quinazolin-4-one
CID 110221527

Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-1-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperidin-4-yl]methyl]-7-methylquinazolin-4-one?
The IUPAC name of 3-[[4-hydroxy-1-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperidin-4-yl]methyl]-7-methylquinazolin-4-one (CID 170125371) is 3-[[4-hydroxy-1-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperidin-4-yl]methyl]-7-methylquinazolin-4-one.
What is the SMILES notation for 3-[[4-hydroxy-1-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperidin-4-yl]methyl]-7-methylquinazolin-4-one?
The canonical SMILES for 3-[[4-hydroxy-1-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperidin-4-yl]methyl]-7-methylquinazolin-4-one is Cc1ccc2c(=O)n(CC3(O)CCN(C(=O)[C@@H]4C[C@H]4c4ccccc4)CC3)cnc2c1.
What is the InChIKey of 3-[[4-hydroxy-1-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperidin-4-yl]methyl]-7-methylquinazolin-4-one?
The InChIKey is QQNVOHHDOUOAEW-LEWJYISDSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-17-7-8-19-22(13-17)26-16-28(23(19)29)15-25(31)9-11-27(12-10-25)24(30)21-14-20(21)18-5-3-2-4-6-18/h2-8,13,16,20-21,31H,9-12,14-15H2,1H3/t20-,21+/m0/s1.
What are the key properties of 3-[[4-hydroxy-1-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperidin-4-yl]methyl]-7-methylquinazolin-4-one?
3-[[4-hydroxy-1-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperidin-4-yl]methyl]-7-methylquinazolin-4-one has a molecular weight of 417.51 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-hydroxy-1-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperidin-4-yl]methyl]-7-methylquinazolin-4-one is sourced from PubChem (CID 170125371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).