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

C25H22N4O4 — CID 11532304

IUPACmethyl N-[6-[1-hydroxy-2-[(2-methylphenyl)methyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3C)cc2[nH]1
InChIInChI=1S/C25H22N4O4/c1-15-7-3-4-8-16(15)14-29-22(30)18-9-5-6-10-19(18)25(29,32)17-11-12-20-21(13-17)27-23(26-20)28-24(31)33-2/h3-13,32H,14H2,1-2H3,(H2,26,27,28,31)
InChIKeyLYMMTPSTEKSFSS-UHFFFAOYSA-N
MW442.48 g/mol
LogP3.90
Rot. Bonds4

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

methyl N-[6-[1-hydroxy-2-[(2-methylphenyl)methyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate (PubChem CID 11532304) has the molecular formula C25H22N4O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is methyl N-[6-[1-hydroxy-2-[(2-methylphenyl)methyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-[1-hydroxy-2-[(2-methylphenyl)methyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
PubChem CID11532304
Molecular FormulaC25H22N4O4
Molecular Weight442.48 g/mol
Exact Mass442.16
IUPAC Namemethyl N-[6-[1-hydroxy-2-[(2-methylphenyl)methyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3C)cc2[nH]1
InChIInChI=1S/C25H22N4O4/c1-15-7-3-4-8-16(15)14-29-22(30)18-9-5-6-10-19(18)25(29,32)17-11-12-20-21(13-17)27-23(26-20)28-24(31)33-2/h3-13,32H,14H2,1-2H3,(H2,26,27,28,31)
InChIKeyLYMMTPSTEKSFSS-UHFFFAOYSA-N
XLogP3.90
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl N-[6-[1-hydroxy-2-[(2-methylphenyl)methyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate with MolForge

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Related Compounds

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1a(2)-(6-Methyl-1H-benzimidazol-2-yl)spiro[isobenzofuran-1(3H),4a(2)-piperidin]-3-one
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Frequently Asked Questions

What is the IUPAC name of methyl N-[6-[1-hydroxy-2-[(2-methylphenyl)methyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of methyl N-[6-[1-hydroxy-2-[(2-methylphenyl)methyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate (CID 11532304) is methyl N-[6-[1-hydroxy-2-[(2-methylphenyl)methyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[6-[1-hydroxy-2-[(2-methylphenyl)methyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for methyl N-[6-[1-hydroxy-2-[(2-methylphenyl)methyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate is COC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3C)cc2[nH]1.
What is the InChIKey of methyl N-[6-[1-hydroxy-2-[(2-methylphenyl)methyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The InChIKey is LYMMTPSTEKSFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4/c1-15-7-3-4-8-16(15)14-29-22(30)18-9-5-6-10-19(18)25(29,32)17-11-12-20-21(13-17)27-23(26-20)28-24(31)33-2/h3-13,32H,14H2,1-2H3,(H2,26,27,28,31).
What are the key properties of methyl N-[6-[1-hydroxy-2-[(2-methylphenyl)methyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
methyl N-[6-[1-hydroxy-2-[(2-methylphenyl)methyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate has a molecular weight of 442.48 g/mol, XLogP of 3.90, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-[1-hydroxy-2-[(2-methylphenyl)methyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 11532304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).