(6S)-6-benzyl-1-[[1-(3-methylbutyl)piperidin-4-yl]methyl]piperazine-2,3-dione

C22H33N3O2 — CID 45281013

IUPAC(6S)-6-benzyl-1-[[1-(3-methylbutyl)piperidin-4-yl]methyl]piperazine-2,3-dione
SMILESCC(C)CCN1CCC(CN2C(=O)C(=O)NC[C@@H]2Cc2ccccc2)CC1
InChIInChI=1S/C22H33N3O2/c1-17(2)8-11-24-12-9-19(10-13-24)16-25-20(15-23-21(26)22(25)27)14-18-6-4-3-5-7-18/h3-7,17,19-20H,8-16H2,1-2H3,(H,23,26)/t20-/m0/s1
InChIKeyWOCPCDWHCZZACJ-FQEVSTJZSA-N
MW371.53 g/mol
LogP2.31
Rot. Bonds7

About (6S)-6-benzyl-1-[[1-(3-methylbutyl)piperidin-4-yl]methyl]piperazine-2,3-dione

(6S)-6-benzyl-1-[[1-(3-methylbutyl)piperidin-4-yl]methyl]piperazine-2,3-dione (PubChem CID 45281013) has the molecular formula C22H33N3O2 and a molecular weight of 371.53 g/mol. Its IUPAC name is (6S)-6-benzyl-1-[[1-(3-methylbutyl)piperidin-4-yl]methyl]piperazine-2,3-dione.

Molecular Properties

Compound Name(6S)-6-benzyl-1-[[1-(3-methylbutyl)piperidin-4-yl]methyl]piperazine-2,3-dione
PubChem CID45281013
Molecular FormulaC22H33N3O2
Molecular Weight371.53 g/mol
Exact Mass371.26
IUPAC Name(6S)-6-benzyl-1-[[1-(3-methylbutyl)piperidin-4-yl]methyl]piperazine-2,3-dione
SMILESCC(C)CCN1CCC(CN2C(=O)C(=O)NC[C@@H]2Cc2ccccc2)CC1
InChIInChI=1S/C22H33N3O2/c1-17(2)8-11-24-12-9-19(10-13-24)16-25-20(15-23-21(26)22(25)27)14-18-6-4-3-5-7-18/h3-7,17,19-20H,8-16H2,1-2H3,(H,23,26)/t20-/m0/s1
InChIKeyWOCPCDWHCZZACJ-FQEVSTJZSA-N
XLogP2.31
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(6S)-6-benzyl-1-[[1-[2-(4-phenylphenyl)ethyl]piperidin-4-yl]methyl]piperazine-2,3-dione
CID 45281007
6-benzyl-1-(cyclohexylmethyl)piperazine-2,3-dione
CID 73319659
4-benzyl-1-(3-methylbutyl)piperidine
CID 59512021
(5S)-5-benzyl-1-[[1-(4-phenylbutyl)piperidin-4-yl]methyl]imidazolidine-2-thione
CID 45281005
4-benzyl-1-(4-methylpentyl)piperidine
CID 155778719
(5S)-5-benzyl-4-(cyclohexylmethyl)-1-[(2S)-1-(4-hydroxyphenyl)-3-[(2S)-2-[[(6S)-6-(2-methylpropyl)-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]propan-2-yl]piperazine-2,3-dione
CID 53300444
(5S)-5-benzyl-1-[(2S)-4-methyl-1-[(2S)-2-[[(6S)-6-(2-methylpropyl)-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]pentan-2-yl]-4-(2-phenylethyl)piperazine-2,3-dione
CID 53300439
(5S)-5-benzyl-1-methylimidazolidin-2-one
CID 95426078
(5R)-5-benzyl-1-methylimidazolidin-2-one
CID 95426077
1-[4-[(2R)-1-(cyclohexylmethyl)-5,6-dioxopiperazin-2-yl]butyl]-4-(2-phenylethyl)piperazine-2,3-dione
CID 53301782
(5S)-1-[(2S)-1-[(2S)-2-[[(6S)-6-benzyl-2,3-dioxopiperazin-1-yl]methyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-2-yl]-4-[2-(4-ethoxyphenyl)ethyl]-5-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione
CID 53300395
(5S)-4-(cyclohexylmethyl)-1-[4-[(2R)-1-(cyclohexylmethyl)-5,6-dioxopiperazin-2-yl]butyl]-5-(2-methylpropyl)piperazine-2,3-dione
CID 53301774

Frequently Asked Questions

What is the IUPAC name of (6S)-6-benzyl-1-[[1-(3-methylbutyl)piperidin-4-yl]methyl]piperazine-2,3-dione?
The IUPAC name of (6S)-6-benzyl-1-[[1-(3-methylbutyl)piperidin-4-yl]methyl]piperazine-2,3-dione (CID 45281013) is (6S)-6-benzyl-1-[[1-(3-methylbutyl)piperidin-4-yl]methyl]piperazine-2,3-dione.
What is the SMILES notation for (6S)-6-benzyl-1-[[1-(3-methylbutyl)piperidin-4-yl]methyl]piperazine-2,3-dione?
The canonical SMILES for (6S)-6-benzyl-1-[[1-(3-methylbutyl)piperidin-4-yl]methyl]piperazine-2,3-dione is CC(C)CCN1CCC(CN2C(=O)C(=O)NC[C@@H]2Cc2ccccc2)CC1.
What is the InChIKey of (6S)-6-benzyl-1-[[1-(3-methylbutyl)piperidin-4-yl]methyl]piperazine-2,3-dione?
The InChIKey is WOCPCDWHCZZACJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H33N3O2/c1-17(2)8-11-24-12-9-19(10-13-24)16-25-20(15-23-21(26)22(25)27)14-18-6-4-3-5-7-18/h3-7,17,19-20H,8-16H2,1-2H3,(H,23,26)/t20-/m0/s1.
What are the key properties of (6S)-6-benzyl-1-[[1-(3-methylbutyl)piperidin-4-yl]methyl]piperazine-2,3-dione?
(6S)-6-benzyl-1-[[1-(3-methylbutyl)piperidin-4-yl]methyl]piperazine-2,3-dione has a molecular weight of 371.53 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-benzyl-1-[[1-(3-methylbutyl)piperidin-4-yl]methyl]piperazine-2,3-dione is sourced from PubChem (CID 45281013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).