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

C25H39N5O3 — CID 155903603

IUPAC3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(4-methylpiperazin-1-yl)-1,3-diazinan-4-one
SMILESC[C@H](CC(=O)N1CCC(O)(CN2CNC(N3CCN(C)CC3)CC2=O)CC1)c1ccccc1
InChIInChI=1S/C25H39N5O3/c1-20(21-6-4-3-5-7-21)16-23(31)29-10-8-25(33,9-11-29)18-30-19-26-22(17-24(30)32)28-14-12-27(2)13-15-28/h3-7,20,22,26,33H,8-19H2,1-2H3/t20-,22?/m1/s1
InChIKeyNBNKTPBMULKDGQ-PSDZMVHGSA-N
MW457.62 g/mol
LogP0.89
Rot. Bonds6

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

3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(4-methylpiperazin-1-yl)-1,3-diazinan-4-one (PubChem CID 155903603) has the molecular formula C25H39N5O3 and a molecular weight of 457.62 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(4-methylpiperazin-1-yl)-1,3-diazinan-4-one.

Molecular Properties

Compound Name3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(4-methylpiperazin-1-yl)-1,3-diazinan-4-one
PubChem CID155903603
Molecular FormulaC25H39N5O3
Molecular Weight457.62 g/mol
Exact Mass457.31
IUPAC Name3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(4-methylpiperazin-1-yl)-1,3-diazinan-4-one
SMILESC[C@H](CC(=O)N1CCC(O)(CN2CNC(N3CCN(C)CC3)CC2=O)CC1)c1ccccc1
InChIInChI=1S/C25H39N5O3/c1-20(21-6-4-3-5-7-21)16-23(31)29-10-8-25(33,9-11-29)18-30-19-26-22(17-24(30)32)28-14-12-27(2)13-15-28/h3-7,20,22,26,33H,8-19H2,1-2H3/t20-,22?/m1/s1
InChIKeyNBNKTPBMULKDGQ-PSDZMVHGSA-N
XLogP0.89
TPSA79.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-1,3-diazinan-4-one
CID 155903664
6-(cyclopentylamino)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1,3-diazinan-4-one
CID 155903656
6-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethylamino]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1,3-diazinan-4-one
CID 155903618
6-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1,3-diazinan-4-one
CID 155903651
3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]-1,3-diazinan-4-one
CID 155903635
3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-methylpyrimidin-4-one
CID 166555545
1-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-oxo-4-phenylpyridine-3-carboxylic acid
CID 134211837
1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]indole-2-carbaldehyde
CID 174969447
3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 122445058
1-(4-aminopiperidin-1-yl)-3-phenylbutan-1-one
CID 72638559
1-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-5-phenyl-4-prop-1-en-2-ylpyridin-2-one
CID 139347178
(3R)-1-[4-hydroxy-4-[(3-methylphenyl)methyl]piperidin-1-yl]-3-phenylbutan-1-one
CID 174969427

Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(4-methylpiperazin-1-yl)-1,3-diazinan-4-one?
The IUPAC name of 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(4-methylpiperazin-1-yl)-1,3-diazinan-4-one (CID 155903603) is 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(4-methylpiperazin-1-yl)-1,3-diazinan-4-one.
What is the SMILES notation for 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(4-methylpiperazin-1-yl)-1,3-diazinan-4-one?
The canonical SMILES for 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(4-methylpiperazin-1-yl)-1,3-diazinan-4-one is C[C@H](CC(=O)N1CCC(O)(CN2CNC(N3CCN(C)CC3)CC2=O)CC1)c1ccccc1.
What is the InChIKey of 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(4-methylpiperazin-1-yl)-1,3-diazinan-4-one?
The InChIKey is NBNKTPBMULKDGQ-PSDZMVHGSA-N. The full InChI is InChI=1S/C25H39N5O3/c1-20(21-6-4-3-5-7-21)16-23(31)29-10-8-25(33,9-11-29)18-30-19-26-22(17-24(30)32)28-14-12-27(2)13-15-28/h3-7,20,22,26,33H,8-19H2,1-2H3/t20-,22?/m1/s1.
What are the key properties of 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(4-methylpiperazin-1-yl)-1,3-diazinan-4-one?
3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(4-methylpiperazin-1-yl)-1,3-diazinan-4-one has a molecular weight of 457.62 g/mol, XLogP of 0.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(4-methylpiperazin-1-yl)-1,3-diazinan-4-one is sourced from PubChem (CID 155903603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).