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

C25H22N4O5 — CID 91340337

IUPACmethyl N-[6-[1-hydroxy-2-[(3-methoxyphenyl)methyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3cccc(OC)c3)cc2[nH]1
InChIInChI=1S/C25H22N4O5/c1-33-17-7-5-6-15(12-17)14-29-22(30)18-8-3-4-9-19(18)25(29,32)16-10-11-20-21(13-16)27-23(26-20)28-24(31)34-2/h3-13,32H,14H2,1-2H3,(H2,26,27,28,31)
InChIKeyCSAJGJCTRLXUEU-UHFFFAOYSA-N
MW458.47 g/mol
LogP3.60
Rot. Bonds5

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

methyl N-[6-[1-hydroxy-2-[(3-methoxyphenyl)methyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate (PubChem CID 91340337) has the molecular formula C25H22N4O5 and a molecular weight of 458.47 g/mol. Its IUPAC name is methyl N-[6-[1-hydroxy-2-[(3-methoxyphenyl)methyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-[1-hydroxy-2-[(3-methoxyphenyl)methyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
PubChem CID91340337
Molecular FormulaC25H22N4O5
Molecular Weight458.47 g/mol
Exact Mass458.16
IUPAC Namemethyl N-[6-[1-hydroxy-2-[(3-methoxyphenyl)methyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3cccc(OC)c3)cc2[nH]1
InChIInChI=1S/C25H22N4O5/c1-33-17-7-5-6-15(12-17)14-29-22(30)18-8-3-4-9-19(18)25(29,32)16-10-11-20-21(13-16)27-23(26-20)28-24(31)34-2/h3-13,32H,14H2,1-2H3,(H2,26,27,28,31)
InChIKeyCSAJGJCTRLXUEU-UHFFFAOYSA-N
XLogP3.60
TPSA116.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 53.60
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-2-[(3-methoxyphenyl)methyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of methyl N-[6-[1-hydroxy-2-[(3-methoxyphenyl)methyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate (CID 91340337) is methyl N-[6-[1-hydroxy-2-[(3-methoxyphenyl)methyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[6-[1-hydroxy-2-[(3-methoxyphenyl)methyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for methyl N-[6-[1-hydroxy-2-[(3-methoxyphenyl)methyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate is COC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3cccc(OC)c3)cc2[nH]1.
What is the InChIKey of methyl N-[6-[1-hydroxy-2-[(3-methoxyphenyl)methyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The InChIKey is CSAJGJCTRLXUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O5/c1-33-17-7-5-6-15(12-17)14-29-22(30)18-8-3-4-9-19(18)25(29,32)16-10-11-20-21(13-16)27-23(26-20)28-24(31)34-2/h3-13,32H,14H2,1-2H3,(H2,26,27,28,31).
What are the key properties of methyl N-[6-[1-hydroxy-2-[(3-methoxyphenyl)methyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
methyl N-[6-[1-hydroxy-2-[(3-methoxyphenyl)methyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate has a molecular weight of 458.47 g/mol, XLogP of 3.60, 5 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-2-[(3-methoxyphenyl)methyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 91340337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).