(3S)-1-benzyl-3-[(1S,2R)-1-hydroxy-4-oxo-2-[(3-piperazin-1-ylphenyl)methyl]pentyl]piperidin-2-one

C28H37N3O3 — CID 58096234

IUPAC(3S)-1-benzyl-3-[(1S,2R)-1-hydroxy-4-oxo-2-[(3-piperazin-1-ylphenyl)methyl]pentyl]piperidin-2-one
SMILESCC(=O)C[C@@H](Cc1cccc(N2CCNCC2)c1)[C@H](O)[C@@H]1CCCN(Cc2ccccc2)C1=O
InChIInChI=1S/C28H37N3O3/c1-21(32)17-24(18-23-9-5-10-25(19-23)30-15-12-29-13-16-30)27(33)26-11-6-14-31(28(26)34)20-22-7-3-2-4-8-22/h2-5,7-10,19,24,26-27,29,33H,6,11-18,20H2,1H3/t24-,26-,27-/m0/s1
InChIKeyJHBKWABCEBGZSE-URORMMCBSA-N
MW463.62 g/mol
LogP3.03
Rot. Bonds9

About (3S)-1-benzyl-3-[(1S,2R)-1-hydroxy-4-oxo-2-[(3-piperazin-1-ylphenyl)methyl]pentyl]piperidin-2-one

(3S)-1-benzyl-3-[(1S,2R)-1-hydroxy-4-oxo-2-[(3-piperazin-1-ylphenyl)methyl]pentyl]piperidin-2-one (PubChem CID 58096234) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is (3S)-1-benzyl-3-[(1S,2R)-1-hydroxy-4-oxo-2-[(3-piperazin-1-ylphenyl)methyl]pentyl]piperidin-2-one.

Molecular Properties

Compound Name(3S)-1-benzyl-3-[(1S,2R)-1-hydroxy-4-oxo-2-[(3-piperazin-1-ylphenyl)methyl]pentyl]piperidin-2-one
PubChem CID58096234
Molecular FormulaC28H37N3O3
Molecular Weight463.62 g/mol
Exact Mass463.28
IUPAC Name(3S)-1-benzyl-3-[(1S,2R)-1-hydroxy-4-oxo-2-[(3-piperazin-1-ylphenyl)methyl]pentyl]piperidin-2-one
SMILESCC(=O)C[C@@H](Cc1cccc(N2CCNCC2)c1)[C@H](O)[C@@H]1CCCN(Cc2ccccc2)C1=O
InChIInChI=1S/C28H37N3O3/c1-21(32)17-24(18-23-9-5-10-25(19-23)30-15-12-29-13-16-30)27(33)26-11-6-14-31(28(26)34)20-22-7-3-2-4-8-22/h2-5,7-10,19,24,26-27,29,33H,6,11-18,20H2,1H3/t24-,26-,27-/m0/s1
InChIKeyJHBKWABCEBGZSE-URORMMCBSA-N
XLogP3.03
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.62
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-1-benzyl-3-[(1S,2R)-1-hydroxy-4-oxo-2-[(3-piperazin-1-ylphenyl)methyl]pentyl]piperidin-2-one with MolForge

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Related Compounds

1-(3-piperazin-1-ylphenyl)propan-2-one
CID 123427717
(3S)-1-benzyl-3-[(S)-hydroxy(phenyl)methyl]piperidin-2-one
CID 166440267
methyl 2-amino-3-(3-piperazin-1-ylphenyl)propanoate
CID 170883739
1-benzyl-3-(2-oxopropyl)pyrrolidin-2-one
CID 59305555
1-benzyl-3-ethylpiperidin-2-one
CID 13440525
3-[(2S)-2-amino-3-(3-benzyl-5-fluorophenyl)-1-hydroxypropyl]-1-benzylpiperidin-2-one
CID 58096271
1-(3-ethylphenyl)piperazine;hydrochloride
CID 19911472
1-benzyl-3-piperidin-4-ylazepan-2-one
CID 110252435
methoxycarbonyl 2-(1-benzyl-2-oxopiperidin-3-yl)acetate
CID 10756957
1-benzyl-3-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-4-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-oxobutyl]pyrrolidin-2-one
CID 159214281
1-benzyl-4-(3-methoxybenzoyl)-6-piperazin-1-yl-3,4-dihydroquinolin-2-one
CID 67715732
(3-piperazin-1-ylphenyl)methanamine
CID 83775094

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-3-[(1S,2R)-1-hydroxy-4-oxo-2-[(3-piperazin-1-ylphenyl)methyl]pentyl]piperidin-2-one?
The IUPAC name of (3S)-1-benzyl-3-[(1S,2R)-1-hydroxy-4-oxo-2-[(3-piperazin-1-ylphenyl)methyl]pentyl]piperidin-2-one (CID 58096234) is (3S)-1-benzyl-3-[(1S,2R)-1-hydroxy-4-oxo-2-[(3-piperazin-1-ylphenyl)methyl]pentyl]piperidin-2-one.
What is the SMILES notation for (3S)-1-benzyl-3-[(1S,2R)-1-hydroxy-4-oxo-2-[(3-piperazin-1-ylphenyl)methyl]pentyl]piperidin-2-one?
The canonical SMILES for (3S)-1-benzyl-3-[(1S,2R)-1-hydroxy-4-oxo-2-[(3-piperazin-1-ylphenyl)methyl]pentyl]piperidin-2-one is CC(=O)C[C@@H](Cc1cccc(N2CCNCC2)c1)[C@H](O)[C@@H]1CCCN(Cc2ccccc2)C1=O.
What is the InChIKey of (3S)-1-benzyl-3-[(1S,2R)-1-hydroxy-4-oxo-2-[(3-piperazin-1-ylphenyl)methyl]pentyl]piperidin-2-one?
The InChIKey is JHBKWABCEBGZSE-URORMMCBSA-N. The full InChI is InChI=1S/C28H37N3O3/c1-21(32)17-24(18-23-9-5-10-25(19-23)30-15-12-29-13-16-30)27(33)26-11-6-14-31(28(26)34)20-22-7-3-2-4-8-22/h2-5,7-10,19,24,26-27,29,33H,6,11-18,20H2,1H3/t24-,26-,27-/m0/s1.
What are the key properties of (3S)-1-benzyl-3-[(1S,2R)-1-hydroxy-4-oxo-2-[(3-piperazin-1-ylphenyl)methyl]pentyl]piperidin-2-one?
(3S)-1-benzyl-3-[(1S,2R)-1-hydroxy-4-oxo-2-[(3-piperazin-1-ylphenyl)methyl]pentyl]piperidin-2-one has a molecular weight of 463.62 g/mol, XLogP of 3.03, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzyl-3-[(1S,2R)-1-hydroxy-4-oxo-2-[(3-piperazin-1-ylphenyl)methyl]pentyl]piperidin-2-one is sourced from PubChem (CID 58096234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).