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

C170H169Cl3N28O14 — CID 158081718

IUPACtris(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);bis(5-[2-(6-methyl-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(C)cc5[nH]4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCc4nc5ccc(C)cc5[nH]4)ccc3C2=O)C(=O)N1
InChIInChI=1S/2C25H26N4O2.3C24H23ClN4O2.2C24H24N4O2/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;2*1-14-3-8-19-20(11-14)27-22(26-19)10-6-16-5-7-18-17(12-16)13-28(24(18)30)21-9-4-15(2)25-23(21)29/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);2*3,5,7-8,11-12,21H,2,4,6,9-10,13H2,1H3,(H,25,29)(H,26,27)
InChIKeyFNALZOQFAYEIHA-UHFFFAOYSA-N
MW2934.76 g/mol
LogP26.41
Rot. Bonds28

About 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);bis(5-[2-(6-methyl-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);bis(5-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one) (PubChem CID 158081718) has the molecular formula C170H169Cl3N28O14 and a molecular weight of 2934.76 g/mol. Its IUPAC name is 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);bis(5-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one).

Molecular Properties

Compound Nametris(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);bis(5-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one)
PubChem CID158081718
Molecular FormulaC170H169Cl3N28O14
Molecular Weight2934.76 g/mol
Exact Mass2931.24
IUPAC Nametris(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);bis(5-[2-(6-methyl-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(C)cc5[nH]4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCc4nc5ccc(C)cc5[nH]4)ccc3C2=O)C(=O)N1
InChIInChI=1S/2C25H26N4O2.3C24H23ClN4O2.2C24H24N4O2/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;2*1-14-3-8-19-20(11-14)27-22(26-19)10-6-16-5-7-18-17(12-16)13-28(24(18)30)21-9-4-15(2)25-23(21)29/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);2*3,5,7-8,11-12,21H,2,4,6,9-10,13H2,1H3,(H,25,29)(H,26,27)
InChIKeyFNALZOQFAYEIHA-UHFFFAOYSA-N
XLogP26.41
TPSA546.63 Ų
H-Bond Donors14
H-Bond Acceptors21
Rotatable Bonds28
Heavy Atoms215
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002934.76
LogP ≤ 526.41
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1021

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

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Frequently Asked Questions

What is the IUPAC name of 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);bis(5-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one)?
The IUPAC name of 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);bis(5-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one) (CID 158081718) is 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);bis(5-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one).
What is the SMILES notation for 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);bis(5-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one)?
The canonical SMILES for 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);bis(5-[2-(6-methyl-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(C)cc5[nH]4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCc4nc5ccc(C)cc5[nH]4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 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);bis(5-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one)?
The InChIKey is FNALZOQFAYEIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H26N4O2.3C24H23ClN4O2.2C24H24N4O2/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;2*1-14-3-8-19-20(11-14)27-22(26-19)10-6-16-5-7-18-17(12-16)13-28(24(18)30)21-9-4-15(2)25-23(21)29/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);2*3,5,7-8,11-12,21H,2,4,6,9-10,13H2,1H3,(H,25,29)(H,26,27).
What are the key properties of 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);bis(5-[2-(6-methyl-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);bis(5-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one) has a molecular weight of 2934.76 g/mol, XLogP of 26.41, 28 rotatable bonds, 14 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 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);bis(5-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one) is sourced from PubChem (CID 158081718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).