3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[(2-methylpyrazol-3-yl)methylamino]-1,3-diazinan-4-one

C25H36N6O3 — CID 155903644

IUPAC3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[(2-methylpyrazol-3-yl)methylamino]-1,3-diazinan-4-one
SMILESC[C@H](CC(=O)N1CCC(O)(CN2CNC(NCc3ccnn3C)CC2=O)CC1)c1ccccc1
InChIInChI=1S/C25H36N6O3/c1-19(20-6-4-3-5-7-20)14-23(32)30-12-9-25(34,10-13-30)17-31-18-27-22(15-24(31)33)26-16-21-8-11-28-29(21)2/h3-8,11,19,22,26-27,34H,9-10,12-18H2,1-2H3/t19-,22?/m1/s1
InChIKeyRDGBCOGAXNTMOJ-LCQOSCCDSA-N
MW468.60 g/mol
LogP1.16
Rot. Bonds8

About 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[(2-methylpyrazol-3-yl)methylamino]-1,3-diazinan-4-one

3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[(2-methylpyrazol-3-yl)methylamino]-1,3-diazinan-4-one (PubChem CID 155903644) has the molecular formula C25H36N6O3 and a molecular weight of 468.60 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[(2-methylpyrazol-3-yl)methylamino]-1,3-diazinan-4-one.

Molecular Properties

Compound Name3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[(2-methylpyrazol-3-yl)methylamino]-1,3-diazinan-4-one
PubChem CID155903644
Molecular FormulaC25H36N6O3
Molecular Weight468.60 g/mol
Exact Mass468.28
IUPAC Name3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[(2-methylpyrazol-3-yl)methylamino]-1,3-diazinan-4-one
SMILESC[C@H](CC(=O)N1CCC(O)(CN2CNC(NCc3ccnn3C)CC2=O)CC1)c1ccccc1
InChIInChI=1S/C25H36N6O3/c1-19(20-6-4-3-5-7-20)14-23(32)30-12-9-25(34,10-13-30)17-31-18-27-22(15-24(31)33)26-16-21-8-11-28-29(21)2/h3-8,11,19,22,26-27,34H,9-10,12-18H2,1-2H3/t19-,22?/m1/s1
InChIKeyRDGBCOGAXNTMOJ-LCQOSCCDSA-N
XLogP1.16
TPSA102.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[(2-methylpyrazol-3-yl)methylamino]-1,3-diazinan-4-one with MolForge

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Related Compounds

(4-(1-(((1,5-dimethyl-1H-pyrazol-4-yl)methylamino)methyl)cyclohexyl)piperazin-1-yl)((3R,4S)-1-isopropyl-4-phenylpyrrolidin-3-yl)methanone
CID 44442965
US11807646, Example 205
CID 139375460
US11807646, Example 328
CID 139375491
US11807646, Example 289
CID 139375668
US11807646, Example 329
CID 149904760
3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(1-methylpyrazol-3-yl)pyrimidin-4-one
CID 156788000
US11053213, Example 9
CID 134218629
3,5-Dimethyl-13-(1-methylpyrazol-3-yl)-8-phenyl-3,5,9,12-tetrazatricyclo[7.4.0.02,7]tridecane-4,6-dione
CID 126842528
US10766903, Example 40
CID 155903607
US10766903, Example 41
CID 155903608
N-[2-[3-phenyl-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]ethyl]cyclohexanecarboxamide
CID 162668993
5-[6-(1-methylpyrazol-4-yl)-5-(2-phenylethylamino)pyridazin-3-yl]-1H-pyrimidine-2,4-dione
CID 178301035

Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[(2-methylpyrazol-3-yl)methylamino]-1,3-diazinan-4-one?
The IUPAC name of 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[(2-methylpyrazol-3-yl)methylamino]-1,3-diazinan-4-one (CID 155903644) is 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[(2-methylpyrazol-3-yl)methylamino]-1,3-diazinan-4-one.
What is the SMILES notation for 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[(2-methylpyrazol-3-yl)methylamino]-1,3-diazinan-4-one?
The canonical SMILES for 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[(2-methylpyrazol-3-yl)methylamino]-1,3-diazinan-4-one is C[C@H](CC(=O)N1CCC(O)(CN2CNC(NCc3ccnn3C)CC2=O)CC1)c1ccccc1.
What is the InChIKey of 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[(2-methylpyrazol-3-yl)methylamino]-1,3-diazinan-4-one?
The InChIKey is RDGBCOGAXNTMOJ-LCQOSCCDSA-N. The full InChI is InChI=1S/C25H36N6O3/c1-19(20-6-4-3-5-7-20)14-23(32)30-12-9-25(34,10-13-30)17-31-18-27-22(15-24(31)33)26-16-21-8-11-28-29(21)2/h3-8,11,19,22,26-27,34H,9-10,12-18H2,1-2H3/t19-,22?/m1/s1.
What are the key properties of 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[(2-methylpyrazol-3-yl)methylamino]-1,3-diazinan-4-one?
3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[(2-methylpyrazol-3-yl)methylamino]-1,3-diazinan-4-one has a molecular weight of 468.60 g/mol, XLogP of 1.16, 8 rotatable bonds, 3 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-[(2-methylpyrazol-3-yl)methylamino]-1,3-diazinan-4-one is sourced from PubChem (CID 155903644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).