(2S)-5-(4-cyclohexylpiperazin-1-yl)-2-[2-ethenyl-4-methylidene-3-(2-oxo-4-phenyl-1,3-oxazetidin-3-yl)azetidin-1-yl]-5-oxopentanal;toluene

C36H46N4O4 — CID 143298358

IUPAC(2S)-5-(4-cyclohexylpiperazin-1-yl)-2-[2-ethenyl-4-methylidene-3-(2-oxo-4-phenyl-1,3-oxazetidin-3-yl)azetidin-1-yl]-5-oxopentanal;toluene
SMILESC=CC1C(N2C(=O)OC2c2ccccc2)C(=C)N1[C@H](C=O)CCC(=O)N1CCN(C2CCCCC2)CC1.Cc1ccccc1
InChIInChI=1S/C29H38N4O4.C7H8/c1-3-25-27(33-28(37-29(33)36)22-10-6-4-7-11-22)21(2)32(25)24(20-34)14-15-26(35)31-18-16-30(17-19-31)23-12-8-5-9-13-23;1-7-5-3-2-4-6-7/h3-4,6-7,10-11,20,23-25,27-28H,1-2,5,8-9,12-19H2;2-6H,1H3/t24-,25?,27?,28?;/m0./s1
InChIKeyHFGFHVVCCKGJQQ-FJZMHIOPSA-N
MW598.79 g/mol
LogP5.71
Rot. Bonds9

About (2S)-5-(4-cyclohexylpiperazin-1-yl)-2-[2-ethenyl-4-methylidene-3-(2-oxo-4-phenyl-1,3-oxazetidin-3-yl)azetidin-1-yl]-5-oxopentanal;toluene

(2S)-5-(4-cyclohexylpiperazin-1-yl)-2-[2-ethenyl-4-methylidene-3-(2-oxo-4-phenyl-1,3-oxazetidin-3-yl)azetidin-1-yl]-5-oxopentanal;toluene (PubChem CID 143298358) has the molecular formula C36H46N4O4 and a molecular weight of 598.79 g/mol. Its IUPAC name is (2S)-5-(4-cyclohexylpiperazin-1-yl)-2-[2-ethenyl-4-methylidene-3-(2-oxo-4-phenyl-1,3-oxazetidin-3-yl)azetidin-1-yl]-5-oxopentanal;toluene.

Molecular Properties

Compound Name(2S)-5-(4-cyclohexylpiperazin-1-yl)-2-[2-ethenyl-4-methylidene-3-(2-oxo-4-phenyl-1,3-oxazetidin-3-yl)azetidin-1-yl]-5-oxopentanal;toluene
PubChem CID143298358
Molecular FormulaC36H46N4O4
Molecular Weight598.79 g/mol
Exact Mass598.35
IUPAC Name(2S)-5-(4-cyclohexylpiperazin-1-yl)-2-[2-ethenyl-4-methylidene-3-(2-oxo-4-phenyl-1,3-oxazetidin-3-yl)azetidin-1-yl]-5-oxopentanal;toluene
SMILESC=CC1C(N2C(=O)OC2c2ccccc2)C(=C)N1[C@H](C=O)CCC(=O)N1CCN(C2CCCCC2)CC1.Cc1ccccc1
InChIInChI=1S/C29H38N4O4.C7H8/c1-3-25-27(33-28(37-29(33)36)22-10-6-4-7-11-22)21(2)32(25)24(20-34)14-15-26(35)31-18-16-30(17-19-31)23-12-8-5-9-13-23;1-7-5-3-2-4-6-7/h3-4,6-7,10-11,20,23-25,27-28H,1-2,5,8-9,12-19H2;2-6H,1H3/t24-,25?,27?,28?;/m0./s1
InChIKeyHFGFHVVCCKGJQQ-FJZMHIOPSA-N
XLogP5.71
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.79
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-5-(4-cyclohexylpiperazin-1-yl)-5-oxo-2-[2-oxo-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-4-[(E)-2-phenylethenyl]azetidin-1-yl]pentanal
CID 143545958
1-(4-cyclohexylpiperazin-1-yl)-2-[2-oxo-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-4-[(E)-2-phenylethenyl]azetidin-1-yl]hexane-1,5-dione
CID 21063973
2-benzhydryloxy-1-(4-cyclopentylpiperazin-1-yl)ethanone
CID 55583808
3-(2-bromophenyl)sulfanyl-1-(4-cyclopentylpiperazin-1-yl)propan-1-one
CID 55712713
1-(4-cyclohexylpiperazin-1-yl)-2-(2-methylphenyl)ethanone
CID 17145729
2-[4-(4-cyclopentylpiperazin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 134020573
1-(4-cyclopentylpiperazin-1-yl)-2-(2-methylphenyl)ethanone
CID 110708909
1-(4-cyclopentylpiperazin-1-yl)-4-phenoxybutan-1-one
CID 110741288
N-[1-[(2S)-4-(4-cyclohexylpiperazin-1-yl)-1-oxopent-4-en-2-yl]-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]-N-[(1S)-2-methoxy-1-phenylethyl]formamide
CID 143545962
2-(2-bromophenyl)-1-(4-cycloheptylpiperazin-1-yl)ethanone
CID 113074946
(2R)-2-[(2R,3S)-2-ethenyl-3-[(4S)-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2-oxo-1,3-oxazolidin-3-yl]-4-oxoazetidin-1-yl]-N-methyl-4-oxo-4-(4-piperidin-1-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 155088446
1-(4-cyclohexylpiperazin-1-yl)propan-1-one;ethane;fluorobenzene;piperidin-1-ylmethyl formate;1,4-xylene
CID 142272713

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(4-cyclohexylpiperazin-1-yl)-2-[2-ethenyl-4-methylidene-3-(2-oxo-4-phenyl-1,3-oxazetidin-3-yl)azetidin-1-yl]-5-oxopentanal;toluene?
The IUPAC name of (2S)-5-(4-cyclohexylpiperazin-1-yl)-2-[2-ethenyl-4-methylidene-3-(2-oxo-4-phenyl-1,3-oxazetidin-3-yl)azetidin-1-yl]-5-oxopentanal;toluene (CID 143298358) is (2S)-5-(4-cyclohexylpiperazin-1-yl)-2-[2-ethenyl-4-methylidene-3-(2-oxo-4-phenyl-1,3-oxazetidin-3-yl)azetidin-1-yl]-5-oxopentanal;toluene.
What is the SMILES notation for (2S)-5-(4-cyclohexylpiperazin-1-yl)-2-[2-ethenyl-4-methylidene-3-(2-oxo-4-phenyl-1,3-oxazetidin-3-yl)azetidin-1-yl]-5-oxopentanal;toluene?
The canonical SMILES for (2S)-5-(4-cyclohexylpiperazin-1-yl)-2-[2-ethenyl-4-methylidene-3-(2-oxo-4-phenyl-1,3-oxazetidin-3-yl)azetidin-1-yl]-5-oxopentanal;toluene is C=CC1C(N2C(=O)OC2c2ccccc2)C(=C)N1[C@H](C=O)CCC(=O)N1CCN(C2CCCCC2)CC1.Cc1ccccc1.
What is the InChIKey of (2S)-5-(4-cyclohexylpiperazin-1-yl)-2-[2-ethenyl-4-methylidene-3-(2-oxo-4-phenyl-1,3-oxazetidin-3-yl)azetidin-1-yl]-5-oxopentanal;toluene?
The InChIKey is HFGFHVVCCKGJQQ-FJZMHIOPSA-N. The full InChI is InChI=1S/C29H38N4O4.C7H8/c1-3-25-27(33-28(37-29(33)36)22-10-6-4-7-11-22)21(2)32(25)24(20-34)14-15-26(35)31-18-16-30(17-19-31)23-12-8-5-9-13-23;1-7-5-3-2-4-6-7/h3-4,6-7,10-11,20,23-25,27-28H,1-2,5,8-9,12-19H2;2-6H,1H3/t24-,25?,27?,28?;/m0./s1.
What are the key properties of (2S)-5-(4-cyclohexylpiperazin-1-yl)-2-[2-ethenyl-4-methylidene-3-(2-oxo-4-phenyl-1,3-oxazetidin-3-yl)azetidin-1-yl]-5-oxopentanal;toluene?
(2S)-5-(4-cyclohexylpiperazin-1-yl)-2-[2-ethenyl-4-methylidene-3-(2-oxo-4-phenyl-1,3-oxazetidin-3-yl)azetidin-1-yl]-5-oxopentanal;toluene has a molecular weight of 598.79 g/mol, XLogP of 5.71, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(4-cyclohexylpiperazin-1-yl)-2-[2-ethenyl-4-methylidene-3-(2-oxo-4-phenyl-1,3-oxazetidin-3-yl)azetidin-1-yl]-5-oxopentanal;toluene is sourced from PubChem (CID 143298358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).