methyl N-[6-[2-[3-[2-(dimethylamino)ethoxy]phenyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate

C27H27N5O5 — CID 91202390

IUPACmethyl N-[6-[2-[3-[2-(dimethylamino)ethoxy]phenyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(OCCN(C)C)c3)cc2[nH]1
InChIInChI=1S/C27H27N5O5/c1-31(2)13-14-37-19-8-6-7-18(16-19)32-24(33)20-9-4-5-10-21(20)27(32,35)17-11-12-22-23(15-17)29-25(28-22)30-26(34)36-3/h4-12,15-16,35H,13-14H2,1-3H3,(H2,28,29,30,34)
InChIKeyFJAJQTIULRMEMP-UHFFFAOYSA-N
MW501.54 g/mol
LogP3.54
Rot. Bonds7

About methyl N-[6-[2-[3-[2-(dimethylamino)ethoxy]phenyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate

methyl N-[6-[2-[3-[2-(dimethylamino)ethoxy]phenyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate (PubChem CID 91202390) has the molecular formula C27H27N5O5 and a molecular weight of 501.54 g/mol. Its IUPAC name is methyl N-[6-[2-[3-[2-(dimethylamino)ethoxy]phenyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-[2-[3-[2-(dimethylamino)ethoxy]phenyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
PubChem CID91202390
Molecular FormulaC27H27N5O5
Molecular Weight501.54 g/mol
Exact Mass501.20
IUPAC Namemethyl N-[6-[2-[3-[2-(dimethylamino)ethoxy]phenyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(OCCN(C)C)c3)cc2[nH]1
InChIInChI=1S/C27H27N5O5/c1-31(2)13-14-37-19-8-6-7-18(16-19)32-24(33)20-9-4-5-10-21(20)27(32,35)17-11-12-22-23(15-17)29-25(28-22)30-26(34)36-3/h4-12,15-16,35H,13-14H2,1-3H3,(H2,28,29,30,34)
InChIKeyFJAJQTIULRMEMP-UHFFFAOYSA-N
XLogP3.54
TPSA120.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.54
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl N-[6-[2-[3-[2-(dimethylamino)ethoxy]phenyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of methyl N-[6-[2-[3-[2-(dimethylamino)ethoxy]phenyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate (CID 91202390) is methyl N-[6-[2-[3-[2-(dimethylamino)ethoxy]phenyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[6-[2-[3-[2-(dimethylamino)ethoxy]phenyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for methyl N-[6-[2-[3-[2-(dimethylamino)ethoxy]phenyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate is COC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(OCCN(C)C)c3)cc2[nH]1.
What is the InChIKey of methyl N-[6-[2-[3-[2-(dimethylamino)ethoxy]phenyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The InChIKey is FJAJQTIULRMEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O5/c1-31(2)13-14-37-19-8-6-7-18(16-19)32-24(33)20-9-4-5-10-21(20)27(32,35)17-11-12-22-23(15-17)29-25(28-22)30-26(34)36-3/h4-12,15-16,35H,13-14H2,1-3H3,(H2,28,29,30,34).
What are the key properties of methyl N-[6-[2-[3-[2-(dimethylamino)ethoxy]phenyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
methyl N-[6-[2-[3-[2-(dimethylamino)ethoxy]phenyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate has a molecular weight of 501.54 g/mol, XLogP of 3.54, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-[2-[3-[2-(dimethylamino)ethoxy]phenyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 91202390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).