[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-[2-[[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-[(1-methylpiperidin-4-yl)methyl]carbamoyl]oxy-1-(1-methylpiperidin-4-yl)ethyl]carbamic acid

C59H54Cl2F2N10O8 — CID 87761632

IUPAC[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-[2-[[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-[(1-methylpiperidin-4-yl)methyl]carbamoyl]oxy-1-(1-methylpiperidin-4-yl)ethyl]carbamic acid
SMILESCN1CCC(CN(C(=O)OCC(C2CCN(C)CC2)N(C(=O)O)c2nc3ccc(C4(O)c5ccccc5C(=O)N4c4cccc(Cl)c4F)cc3[nH]2)c2nc3ccc(C4(O)c5ccccc5C(=O)N4c4cccc(Cl)c4F)cc3[nH]2)CC1
InChIInChI=1S/C59H54Cl2F2N10O8/c1-68-25-21-33(22-26-68)31-70(54-64-43-19-17-35(29-45(43)66-54)58(79)39-11-5-3-9-37(39)52(74)72(58)47-15-7-13-41(60)50(47)62)57(78)81-32-49(34-23-27-69(2)28-24-34)71(56(76)77)55-65-44-20-18-36(30-46(44)67-55)59(80)40-12-6-4-10-38(40)53(75)73(59)48-16-8-14-42(61)51(48)63/h3-20,29-30,33-34,49,79-80H,21-28,31-32H2,1-2H3,(H,64,66)(H,65,67)(H,76,77)
InChIKeyNTYKJWAHSRJIBY-UHFFFAOYSA-N
MW1140.04 g/mol
LogP9.91
Rot. Bonds12

About [6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-[2-[[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-[(1-methylpiperidin-4-yl)methyl]carbamoyl]oxy-1-(1-methylpiperidin-4-yl)ethyl]carbamic acid

[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-[2-[[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-[(1-methylpiperidin-4-yl)methyl]carbamoyl]oxy-1-(1-methylpiperidin-4-yl)ethyl]carbamic acid (PubChem CID 87761632) has the molecular formula C59H54Cl2F2N10O8 and a molecular weight of 1140.04 g/mol. Its IUPAC name is [6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-[2-[[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-[(1-methylpiperidin-4-yl)methyl]carbamoyl]oxy-1-(1-methylpiperidin-4-yl)ethyl]carbamic acid.

Molecular Properties

Compound Name[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-[2-[[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-[(1-methylpiperidin-4-yl)methyl]carbamoyl]oxy-1-(1-methylpiperidin-4-yl)ethyl]carbamic acid
PubChem CID87761632
Molecular FormulaC59H54Cl2F2N10O8
Molecular Weight1140.04 g/mol
Exact Mass1138.35
IUPAC Name[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-[2-[[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-[(1-methylpiperidin-4-yl)methyl]carbamoyl]oxy-1-(1-methylpiperidin-4-yl)ethyl]carbamic acid
SMILESCN1CCC(CN(C(=O)OCC(C2CCN(C)CC2)N(C(=O)O)c2nc3ccc(C4(O)c5ccccc5C(=O)N4c4cccc(Cl)c4F)cc3[nH]2)c2nc3ccc(C4(O)c5ccccc5C(=O)N4c4cccc(Cl)c4F)cc3[nH]2)CC1
InChIInChI=1S/C59H54Cl2F2N10O8/c1-68-25-21-33(22-26-68)31-70(54-64-43-19-17-35(29-45(43)66-54)58(79)39-11-5-3-9-37(39)52(74)72(58)47-15-7-13-41(60)50(47)62)57(78)81-32-49(34-23-27-69(2)28-24-34)71(56(76)77)55-65-44-20-18-36(30-46(44)67-55)59(80)40-12-6-4-10-38(40)53(75)73(59)48-16-8-14-42(61)51(48)63/h3-20,29-30,33-34,49,79-80H,21-28,31-32H2,1-2H3,(H,64,66)(H,65,67)(H,76,77)
InChIKeyNTYKJWAHSRJIBY-UHFFFAOYSA-N
XLogP9.91
TPSA215.00 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001140.04
LogP ≤ 59.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze [6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-[2-[[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-[(1-methylpiperidin-4-yl)methyl]carbamoyl]oxy-1-(1-methylpiperidin-4-yl)ethyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-[2-[[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-[(1-methylpiperidin-4-yl)methyl]carbamoyl]oxy-1-(1-methylpiperidin-4-yl)ethyl]carbamic acid?
The IUPAC name of [6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-[2-[[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-[(1-methylpiperidin-4-yl)methyl]carbamoyl]oxy-1-(1-methylpiperidin-4-yl)ethyl]carbamic acid (CID 87761632) is [6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-[2-[[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-[(1-methylpiperidin-4-yl)methyl]carbamoyl]oxy-1-(1-methylpiperidin-4-yl)ethyl]carbamic acid.
What is the SMILES notation for [6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-[2-[[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-[(1-methylpiperidin-4-yl)methyl]carbamoyl]oxy-1-(1-methylpiperidin-4-yl)ethyl]carbamic acid?
The canonical SMILES for [6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-[2-[[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-[(1-methylpiperidin-4-yl)methyl]carbamoyl]oxy-1-(1-methylpiperidin-4-yl)ethyl]carbamic acid is CN1CCC(CN(C(=O)OCC(C2CCN(C)CC2)N(C(=O)O)c2nc3ccc(C4(O)c5ccccc5C(=O)N4c4cccc(Cl)c4F)cc3[nH]2)c2nc3ccc(C4(O)c5ccccc5C(=O)N4c4cccc(Cl)c4F)cc3[nH]2)CC1.
What is the InChIKey of [6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-[2-[[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-[(1-methylpiperidin-4-yl)methyl]carbamoyl]oxy-1-(1-methylpiperidin-4-yl)ethyl]carbamic acid?
The InChIKey is NTYKJWAHSRJIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H54Cl2F2N10O8/c1-68-25-21-33(22-26-68)31-70(54-64-43-19-17-35(29-45(43)66-54)58(79)39-11-5-3-9-37(39)52(74)72(58)47-15-7-13-41(60)50(47)62)57(78)81-32-49(34-23-27-69(2)28-24-34)71(56(76)77)55-65-44-20-18-36(30-46(44)67-55)59(80)40-12-6-4-10-38(40)53(75)73(59)48-16-8-14-42(61)51(48)63/h3-20,29-30,33-34,49,79-80H,21-28,31-32H2,1-2H3,(H,64,66)(H,65,67)(H,76,77).
What are the key properties of [6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-[2-[[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-[(1-methylpiperidin-4-yl)methyl]carbamoyl]oxy-1-(1-methylpiperidin-4-yl)ethyl]carbamic acid?
[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-[2-[[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-[(1-methylpiperidin-4-yl)methyl]carbamoyl]oxy-1-(1-methylpiperidin-4-yl)ethyl]carbamic acid has a molecular weight of 1140.04 g/mol, XLogP of 9.91, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-[2-[[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-[(1-methylpiperidin-4-yl)methyl]carbamoyl]oxy-1-(1-methylpiperidin-4-yl)ethyl]carbamic acid is sourced from PubChem (CID 87761632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).