methyl N-[6-[1-hydroxy-3-oxo-2-(3-phenylmethoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate

C30H24N4O5 — CID 11584429

IUPACmethyl N-[6-[1-hydroxy-3-oxo-2-(3-phenylmethoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(OCc4ccccc4)c3)cc2[nH]1
InChIInChI=1S/C30H24N4O5/c1-38-29(36)33-28-31-25-15-14-20(16-26(25)32-28)30(37)24-13-6-5-12-23(24)27(35)34(30)21-10-7-11-22(17-21)39-18-19-8-3-2-4-9-19/h2-17,37H,18H2,1H3,(H2,31,32,33,36)
InChIKeyBFJOSTYOZVLANR-UHFFFAOYSA-N
MW520.55 g/mol
LogP5.17
Rot. Bonds6

About methyl N-[6-[1-hydroxy-3-oxo-2-(3-phenylmethoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate

methyl N-[6-[1-hydroxy-3-oxo-2-(3-phenylmethoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate (PubChem CID 11584429) has the molecular formula C30H24N4O5 and a molecular weight of 520.55 g/mol. Its IUPAC name is methyl N-[6-[1-hydroxy-3-oxo-2-(3-phenylmethoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-[1-hydroxy-3-oxo-2-(3-phenylmethoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
PubChem CID11584429
Molecular FormulaC30H24N4O5
Molecular Weight520.55 g/mol
Exact Mass520.17
IUPAC Namemethyl N-[6-[1-hydroxy-3-oxo-2-(3-phenylmethoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(OCc4ccccc4)c3)cc2[nH]1
InChIInChI=1S/C30H24N4O5/c1-38-29(36)33-28-31-25-15-14-20(16-26(25)32-28)30(37)24-13-6-5-12-23(24)27(35)34(30)21-10-7-11-22(17-21)39-18-19-8-3-2-4-9-19/h2-17,37H,18H2,1H3,(H2,31,32,33,36)
InChIKeyBFJOSTYOZVLANR-UHFFFAOYSA-N
XLogP5.17
TPSA116.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.55
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl N-[6-[1-hydroxy-3-oxo-2-(3-phenylmethoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of methyl N-[6-[1-hydroxy-3-oxo-2-(3-phenylmethoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate (CID 11584429) is methyl N-[6-[1-hydroxy-3-oxo-2-(3-phenylmethoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[6-[1-hydroxy-3-oxo-2-(3-phenylmethoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for methyl N-[6-[1-hydroxy-3-oxo-2-(3-phenylmethoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate is COC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(OCc4ccccc4)c3)cc2[nH]1.
What is the InChIKey of methyl N-[6-[1-hydroxy-3-oxo-2-(3-phenylmethoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The InChIKey is BFJOSTYOZVLANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4O5/c1-38-29(36)33-28-31-25-15-14-20(16-26(25)32-28)30(37)24-13-6-5-12-23(24)27(35)34(30)21-10-7-11-22(17-21)39-18-19-8-3-2-4-9-19/h2-17,37H,18H2,1H3,(H2,31,32,33,36).
What are the key properties of methyl N-[6-[1-hydroxy-3-oxo-2-(3-phenylmethoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
methyl N-[6-[1-hydroxy-3-oxo-2-(3-phenylmethoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate has a molecular weight of 520.55 g/mol, XLogP of 5.17, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-[1-hydroxy-3-oxo-2-(3-phenylmethoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 11584429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).