[3-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyloxy]-1-(4-methylpiperazin-1-yl)propyl]-[6-[2-[3-[2-(dimethylamino)ethoxy]phenyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid

C57H57N11O9 — CID 87761330

IUPAC[3-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyloxy]-1-(4-methylpiperazin-1-yl)propyl]-[6-[2-[3-[2-(dimethylamino)ethoxy]phenyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
SMILESCN(C)CCOc1cccc(N2C(=O)c3ccccc3C2(O)c2ccc3nc(N(C(=O)O)C(CCOC(=O)Nc4nc5ccc(C6(O)c7ccccc7C(=O)N6Cc6ccccc6)cc5[nH]4)N4CCN(C)CC4)[nH]c3c2)c1
InChIInChI=1S/C57H57N11O9/c1-63(2)29-31-76-40-15-11-14-39(34-40)68-51(70)42-17-8-10-19-44(42)57(68,75)38-21-23-46-48(33-38)61-53(60-46)67(55(72)73)49(65-27-25-64(3)26-28-65)24-30-77-54(71)62-52-58-45-22-20-37(32-47(45)59-52)56(74)43-18-9-7-16-41(43)50(69)66(56)35-36-12-5-4-6-13-36/h4-23,32-34,49,74-75H,24-31,35H2,1-3H3,(H,60,61)(H,72,73)(H2,58,59,62,71)
InChIKeyDOCXPIDRRPKOJZ-UHFFFAOYSA-N
MW1040.15 g/mol
LogP6.78
Rot. Bonds16

About [3-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyloxy]-1-(4-methylpiperazin-1-yl)propyl]-[6-[2-[3-[2-(dimethylamino)ethoxy]phenyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid

[3-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyloxy]-1-(4-methylpiperazin-1-yl)propyl]-[6-[2-[3-[2-(dimethylamino)ethoxy]phenyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid (PubChem CID 87761330) has the molecular formula C57H57N11O9 and a molecular weight of 1040.15 g/mol. Its IUPAC name is [3-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyloxy]-1-(4-methylpiperazin-1-yl)propyl]-[6-[2-[3-[2-(dimethylamino)ethoxy]phenyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid.

Molecular Properties

Compound Name[3-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyloxy]-1-(4-methylpiperazin-1-yl)propyl]-[6-[2-[3-[2-(dimethylamino)ethoxy]phenyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
PubChem CID87761330
Molecular FormulaC57H57N11O9
Molecular Weight1040.15 g/mol
Exact Mass1039.43
IUPAC Name[3-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyloxy]-1-(4-methylpiperazin-1-yl)propyl]-[6-[2-[3-[2-(dimethylamino)ethoxy]phenyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
SMILESCN(C)CCOc1cccc(N2C(=O)c3ccccc3C2(O)c2ccc3nc(N(C(=O)O)C(CCOC(=O)Nc4nc5ccc(C6(O)c7ccccc7C(=O)N6Cc6ccccc6)cc5[nH]4)N4CCN(C)CC4)[nH]c3c2)c1
InChIInChI=1S/C57H57N11O9/c1-63(2)29-31-76-40-15-11-14-39(34-40)68-51(70)42-17-8-10-19-44(42)57(68,75)38-21-23-46-48(33-38)61-53(60-46)67(55(72)73)49(65-27-25-64(3)26-28-65)24-30-77-54(71)62-52-58-45-22-20-37(32-47(45)59-52)56(74)43-18-9-7-16-41(43)50(69)66(56)35-36-12-5-4-6-13-36/h4-23,32-34,49,74-75H,24-31,35H2,1-3H3,(H,60,61)(H,72,73)(H2,58,59,62,71)
InChIKeyDOCXPIDRRPKOJZ-UHFFFAOYSA-N
XLogP6.78
TPSA236.26 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001040.15
LogP ≤ 56.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze [3-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyloxy]-1-(4-methylpiperazin-1-yl)propyl]-[6-[2-[3-[2-(dimethylamino)ethoxy]phenyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid with MolForge

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Related Compounds

benzyl N-[6-[1-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
CID 11519203
benzyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate
CID 11533491
methyl N-[6-[1-hydroxy-2-(3-methoxyphenyl)-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
CID 11554070
methyl N-[6-[1-hydroxy-3-oxo-2-(3-phenylmethoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
CID 11584429
3-(4-methylpiperazin-1-yl)propyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate
CID 11642510
methyl N-[6-[2-(furan-2-ylmethyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
CID 11697396
methyl N-[6-[1-hydroxy-2-(2-methoxyphenyl)-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
CID 11697973
methyl N-[6-[1-hydroxy-3-oxo-2-(3-phenoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
CID 11706119
3-hydroxy-2-(3-methoxyphenyl)-3-[2-(pyrazin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one
CID 58200333
3-hydroxy-2-(3-methoxyphenyl)-3-[2-(pyrimidin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one
CID 67044581
N-[6-[1-hydroxy-3-oxo-2-(3-phenoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]-4-piperidin-1-ylbutanamide
CID 67044756
(2,2-dimethyl-3-phenylmethoxypropyl) N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate
CID 67162543

Frequently Asked Questions

What is the IUPAC name of [3-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyloxy]-1-(4-methylpiperazin-1-yl)propyl]-[6-[2-[3-[2-(dimethylamino)ethoxy]phenyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid?
The IUPAC name of [3-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyloxy]-1-(4-methylpiperazin-1-yl)propyl]-[6-[2-[3-[2-(dimethylamino)ethoxy]phenyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid (CID 87761330) is [3-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyloxy]-1-(4-methylpiperazin-1-yl)propyl]-[6-[2-[3-[2-(dimethylamino)ethoxy]phenyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid.
What is the SMILES notation for [3-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyloxy]-1-(4-methylpiperazin-1-yl)propyl]-[6-[2-[3-[2-(dimethylamino)ethoxy]phenyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid?
The canonical SMILES for [3-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyloxy]-1-(4-methylpiperazin-1-yl)propyl]-[6-[2-[3-[2-(dimethylamino)ethoxy]phenyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid is CN(C)CCOc1cccc(N2C(=O)c3ccccc3C2(O)c2ccc3nc(N(C(=O)O)C(CCOC(=O)Nc4nc5ccc(C6(O)c7ccccc7C(=O)N6Cc6ccccc6)cc5[nH]4)N4CCN(C)CC4)[nH]c3c2)c1.
What is the InChIKey of [3-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyloxy]-1-(4-methylpiperazin-1-yl)propyl]-[6-[2-[3-[2-(dimethylamino)ethoxy]phenyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid?
The InChIKey is DOCXPIDRRPKOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H57N11O9/c1-63(2)29-31-76-40-15-11-14-39(34-40)68-51(70)42-17-8-10-19-44(42)57(68,75)38-21-23-46-48(33-38)61-53(60-46)67(55(72)73)49(65-27-25-64(3)26-28-65)24-30-77-54(71)62-52-58-45-22-20-37(32-47(45)59-52)56(74)43-18-9-7-16-41(43)50(69)66(56)35-36-12-5-4-6-13-36/h4-23,32-34,49,74-75H,24-31,35H2,1-3H3,(H,60,61)(H,72,73)(H2,58,59,62,71).
What are the key properties of [3-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyloxy]-1-(4-methylpiperazin-1-yl)propyl]-[6-[2-[3-[2-(dimethylamino)ethoxy]phenyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid?
[3-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyloxy]-1-(4-methylpiperazin-1-yl)propyl]-[6-[2-[3-[2-(dimethylamino)ethoxy]phenyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid has a molecular weight of 1040.15 g/mol, XLogP of 6.78, 16 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyloxy]-1-(4-methylpiperazin-1-yl)propyl]-[6-[2-[3-[2-(dimethylamino)ethoxy]phenyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid is sourced from PubChem (CID 87761330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).