3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(1-methylindazol-7-yl)pyrimidin-4-one

C28H31N5O3 — CID 134218631

IUPAC3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(1-methylindazol-7-yl)pyrimidin-4-one
SMILESC[C@H](CC(=O)N1CCC(O)(Cn2cnc(-c3cccc4cnn(C)c34)cc2=O)CC1)c1ccccc1
InChIInChI=1S/C28H31N5O3/c1-20(21-7-4-3-5-8-21)15-25(34)32-13-11-28(36,12-14-32)18-33-19-29-24(16-26(33)35)23-10-6-9-22-17-30-31(2)27(22)23/h3-10,16-17,19-20,36H,11-15,18H2,1-2H3/t20-/m1/s1
InChIKeyLMBBGTNHFCLGPB-HXUWFJFHSA-N
MW485.59 g/mol
LogP3.34
Rot. Bonds6

About 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(1-methylindazol-7-yl)pyrimidin-4-one

3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(1-methylindazol-7-yl)pyrimidin-4-one (PubChem CID 134218631) has the molecular formula C28H31N5O3 and a molecular weight of 485.59 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(1-methylindazol-7-yl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(1-methylindazol-7-yl)pyrimidin-4-one
PubChem CID134218631
Molecular FormulaC28H31N5O3
Molecular Weight485.59 g/mol
Exact Mass485.24
IUPAC Name3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(1-methylindazol-7-yl)pyrimidin-4-one
SMILESC[C@H](CC(=O)N1CCC(O)(Cn2cnc(-c3cccc4cnn(C)c34)cc2=O)CC1)c1ccccc1
InChIInChI=1S/C28H31N5O3/c1-20(21-7-4-3-5-8-21)15-25(34)32-13-11-28(36,12-14-32)18-33-19-29-24(16-26(33)35)23-10-6-9-22-17-30-31(2)27(22)23/h3-10,16-17,19-20,36H,11-15,18H2,1-2H3/t20-/m1/s1
InChIKeyLMBBGTNHFCLGPB-HXUWFJFHSA-N
XLogP3.34
TPSA93.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(1-methylindazol-7-yl)pyrimidin-4-one with MolForge

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Related Compounds

[4-(1-Hydroxycyclopropanecarbonyl)piperazin-1-yl]-[4-(1-methylindazol-6-yl)phenyl]methanone
CID 86273883
7-(1-Ethylpiperidin-4-yl)-9-methyl-2-(2-methylindazol-5-yl)pyrido[1,2-a]pyrimidin-4-one
CID 89741432
6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-phenylpyrazolo[4,3-d]pyrimidin-7-one
CID 134451180
3-[3-[(dimethylamino)methyl]phenyl]-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
CID 145993507
1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-5-indazol-2-ylpyrazin-2-one
CID 139375769
US11807646, Example 15
CID 139375772
US11053213, Example 9
CID 134218629
US10766903, Example 54
CID 134451345
US11053213, Example 112
CID 134218570
(3S)-1-[3-(1-methylindazol-5-yl)benzoyl]piperidine-3-carboxamide
CID 126430079
2-(4-Aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[2-(2-hydroxyethyl)indazol-5-yl]-3-methylpyrimidin-4-one
CID 123169888
2-[4-(Dimethylamino)piperidin-1-yl]-6-(3-fluoro-4-isocyanophenyl)-5-[2-(2-hydroxyethyl)indazol-5-yl]-3-methylpyrimidin-4-one
CID 123323829

Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(1-methylindazol-7-yl)pyrimidin-4-one?
The IUPAC name of 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(1-methylindazol-7-yl)pyrimidin-4-one (CID 134218631) is 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(1-methylindazol-7-yl)pyrimidin-4-one.
What is the SMILES notation for 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(1-methylindazol-7-yl)pyrimidin-4-one?
The canonical SMILES for 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(1-methylindazol-7-yl)pyrimidin-4-one is C[C@H](CC(=O)N1CCC(O)(Cn2cnc(-c3cccc4cnn(C)c34)cc2=O)CC1)c1ccccc1.
What is the InChIKey of 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(1-methylindazol-7-yl)pyrimidin-4-one?
The InChIKey is LMBBGTNHFCLGPB-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H31N5O3/c1-20(21-7-4-3-5-8-21)15-25(34)32-13-11-28(36,12-14-32)18-33-19-29-24(16-26(33)35)23-10-6-9-22-17-30-31(2)27(22)23/h3-10,16-17,19-20,36H,11-15,18H2,1-2H3/t20-/m1/s1.
What are the key properties of 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(1-methylindazol-7-yl)pyrimidin-4-one?
3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(1-methylindazol-7-yl)pyrimidin-4-one has a molecular weight of 485.59 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(1-methylindazol-7-yl)pyrimidin-4-one is sourced from PubChem (CID 134218631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).