5-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;tris(5-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one);bis(5-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one)

C145H142Cl4N24O12 — CID 158132048

IUPAC5-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;tris(5-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one);bis(5-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one)
SMILESC=C1CCC(N2Cc3cc(CCc4nc5cc(C)c(C)cc5[nH]4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCc4nc5cc(C)c(C)cc5[nH]4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCc4nc5cc(Cl)c(C)cc5[nH]4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCc4nc5cc(Cl)c(C)cc5[nH]4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCc4nc5cc(Cl)c(C)cc5[nH]4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCc4nc5ccc(Cl)cc5[nH]4)ccc3C2=O)C(=O)N1
InChIInChI=1S/2C25H26N4O2.3C24H23ClN4O2.C23H21ClN4O2/c2*1-14-10-20-21(11-15(14)2)28-23(27-20)9-6-17-5-7-19-18(12-17)13-29(25(19)31)22-8-4-16(3)26-24(22)30;3*1-13-9-19-20(11-18(13)25)28-22(27-19)8-5-15-4-6-17-16(10-15)12-29(24(17)31)21-7-3-14(2)26-23(21)30;1-13-2-8-20(22(29)25-13)28-12-15-10-14(3-6-17(15)23(28)30)4-9-21-26-18-7-5-16(24)11-19(18)27-21/h2*5,7,10-12,22H,3-4,6,8-9,13H2,1-2H3,(H,26,30)(H,27,28);3*4,6,9-11,21H,2-3,5,7-8,12H2,1H3,(H,26,30)(H,27,28);3,5-7,10-11,20H,1-2,4,8-9,12H2,(H,25,29)(H,26,27)
InChIKeyFSWYCPAPIHFWTG-UHFFFAOYSA-N
MW2554.70 g/mol
LogP23.35
Rot. Bonds24

About 5-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;tris(5-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one);bis(5-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one)

5-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;tris(5-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one);bis(5-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one) (PubChem CID 158132048) has the molecular formula C145H142Cl4N24O12 and a molecular weight of 2554.70 g/mol. Its IUPAC name is 5-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;tris(5-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one);bis(5-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one).

Molecular Properties

Compound Name5-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;tris(5-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one);bis(5-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one)
PubChem CID158132048
Molecular FormulaC145H142Cl4N24O12
Molecular Weight2554.70 g/mol
Exact Mass2551.00
IUPAC Name5-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;tris(5-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one);bis(5-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one)
SMILESC=C1CCC(N2Cc3cc(CCc4nc5cc(C)c(C)cc5[nH]4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCc4nc5cc(C)c(C)cc5[nH]4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCc4nc5cc(Cl)c(C)cc5[nH]4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCc4nc5cc(Cl)c(C)cc5[nH]4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCc4nc5cc(Cl)c(C)cc5[nH]4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCc4nc5ccc(Cl)cc5[nH]4)ccc3C2=O)C(=O)N1
InChIInChI=1S/2C25H26N4O2.3C24H23ClN4O2.C23H21ClN4O2/c2*1-14-10-20-21(11-15(14)2)28-23(27-20)9-6-17-5-7-19-18(12-17)13-29(25(19)31)22-8-4-16(3)26-24(22)30;3*1-13-9-19-20(11-18(13)25)28-22(27-19)8-5-15-4-6-17-16(10-15)12-29(24(17)31)21-7-3-14(2)26-23(21)30;1-13-2-8-20(22(29)25-13)28-12-15-10-14(3-6-17(15)23(28)30)4-9-21-26-18-7-5-16(24)11-19(18)27-21/h2*5,7,10-12,22H,3-4,6,8-9,13H2,1-2H3,(H,26,30)(H,27,28);3*4,6,9-11,21H,2-3,5,7-8,12H2,1H3,(H,26,30)(H,27,28);3,5-7,10-11,20H,1-2,4,8-9,12H2,(H,25,29)(H,26,27)
InChIKeyFSWYCPAPIHFWTG-UHFFFAOYSA-N
XLogP23.35
TPSA468.54 Ų
H-Bond Donors12
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms185
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002554.70
LogP ≤ 523.35
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1018

Analyze 5-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;tris(5-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one);bis(5-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one) with MolForge

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Related Compounds

5-[4-(2-hydroxy-4,5-dimethylphenyl)-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 158701068
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-(4-methylphenyl)-3-oxobutyl]-3H-isoindol-1-one
CID 157340560
3-[6-[[(5,6-dichloro-1H-benzimidazol-2-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 46199340
5-(6-amino-5-fluoro-5-methylhexyl)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 174200992
4-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-oxobutyl]cyclohexane-1-carboxamide
CID 158644809
5-acetyl-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 165102713
3-[6-[(6-chloro-4-oxoquinazolin-3-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 59443305
2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonitrile
CID 159442512
6-chloro-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-1H-indazole-3-carboxamide
CID 168880037
1-(3-chloro-4-fluorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea;1-(3,4-dimethylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 134204631
5-[1-[(4-cyclohexylphenyl)methyl]piperidin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 167258222
5-tert-butyl-6-fluoro-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one
CID 157204603

Frequently Asked Questions

What is the IUPAC name of 5-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;tris(5-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one);bis(5-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one)?
The IUPAC name of 5-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;tris(5-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one);bis(5-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one) (CID 158132048) is 5-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;tris(5-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one);bis(5-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one).
What is the SMILES notation for 5-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;tris(5-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one);bis(5-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one)?
The canonical SMILES for 5-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;tris(5-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one);bis(5-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one) is C=C1CCC(N2Cc3cc(CCc4nc5cc(C)c(C)cc5[nH]4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCc4nc5cc(C)c(C)cc5[nH]4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCc4nc5cc(Cl)c(C)cc5[nH]4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCc4nc5cc(Cl)c(C)cc5[nH]4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCc4nc5cc(Cl)c(C)cc5[nH]4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCc4nc5ccc(Cl)cc5[nH]4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 5-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;tris(5-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one);bis(5-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one)?
The InChIKey is FSWYCPAPIHFWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H26N4O2.3C24H23ClN4O2.C23H21ClN4O2/c2*1-14-10-20-21(11-15(14)2)28-23(27-20)9-6-17-5-7-19-18(12-17)13-29(25(19)31)22-8-4-16(3)26-24(22)30;3*1-13-9-19-20(11-18(13)25)28-22(27-19)8-5-15-4-6-17-16(10-15)12-29(24(17)31)21-7-3-14(2)26-23(21)30;1-13-2-8-20(22(29)25-13)28-12-15-10-14(3-6-17(15)23(28)30)4-9-21-26-18-7-5-16(24)11-19(18)27-21/h2*5,7,10-12,22H,3-4,6,8-9,13H2,1-2H3,(H,26,30)(H,27,28);3*4,6,9-11,21H,2-3,5,7-8,12H2,1H3,(H,26,30)(H,27,28);3,5-7,10-11,20H,1-2,4,8-9,12H2,(H,25,29)(H,26,27).
What are the key properties of 5-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;tris(5-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one);bis(5-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one)?
5-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;tris(5-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one);bis(5-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one) has a molecular weight of 2554.70 g/mol, XLogP of 23.35, 24 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;tris(5-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one);bis(5-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one) is sourced from PubChem (CID 158132048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).