2-(1H-benzimidazol-2-ylmethyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

C16H17N3O2 — CID 114392748

IUPAC2-(1H-benzimidazol-2-ylmethyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCC1CC2C(=O)N(Cc3nc4ccccc4[nH]3)C(=O)C2C1
InChIInChI=1S/C16H17N3O2/c1-9-6-10-11(7-9)16(21)19(15(10)20)8-14-17-12-4-2-3-5-13(12)18-14/h2-5,9-11H,6-8H2,1H3,(H,17,18)
InChIKeyGYWUECKIDFIANU-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.09
Rot. Bonds2

About 2-(1H-benzimidazol-2-ylmethyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

2-(1H-benzimidazol-2-ylmethyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (PubChem CID 114392748) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylmethyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylmethyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
PubChem CID114392748
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name2-(1H-benzimidazol-2-ylmethyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCC1CC2C(=O)N(Cc3nc4ccccc4[nH]3)C(=O)C2C1
InChIInChI=1S/C16H17N3O2/c1-9-6-10-11(7-9)16(21)19(15(10)20)8-14-17-12-4-2-3-5-13(12)18-14/h2-5,9-11H,6-8H2,1H3,(H,17,18)
InChIKeyGYWUECKIDFIANU-UHFFFAOYSA-N
XLogP2.09
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(1H-benzimidazol-2-ylmethyl)-3,3-diethylpyrrolidine-2,5-dione
CID 115281556
2-[[(2R,3R)-2,3-dimethyl-4-methylsulfonylpiperazin-1-yl]methyl]-1H-benzimidazole
CID 169421270
2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(1H-benzimidazol-2-ylmethyl)-N-methylacetamide
CID 92854492
1-(1H-benzimidazol-2-ylmethyl)-4-methylpiperidin-3-ol
CID 104926835
2-(piperidin-1-ylmethyl)-1H-benzimidazole;dihydrochloride
CID 3063303
2-[(4-methyl-1,3-dioxetan-2-yl)methyl]-1H-benzimidazole
CID 70794435
(1S,5R)-3-(1H-benzimidazol-2-ylmethyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 135092248
3-amino-1-(1H-benzimidazol-2-ylmethyl)-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one
CID 67616224
(5Z)-3-(1H-benzimidazol-2-ylmethyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 164609953
(1S,5R)-9-(1H-benzimidazol-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-ol
CID 165420337
2-[(4-ethyl-1,4-diazepan-1-yl)methyl]-1H-benzimidazole
CID 142265346
bis(2-ethyl-1H-benzimidazole);sulfane
CID 68768079

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylmethyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The IUPAC name of 2-(1H-benzimidazol-2-ylmethyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (CID 114392748) is 2-(1H-benzimidazol-2-ylmethyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylmethyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The canonical SMILES for 2-(1H-benzimidazol-2-ylmethyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is CC1CC2C(=O)N(Cc3nc4ccccc4[nH]3)C(=O)C2C1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylmethyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The InChIKey is GYWUECKIDFIANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-9-6-10-11(7-9)16(21)19(15(10)20)8-14-17-12-4-2-3-5-13(12)18-14/h2-5,9-11H,6-8H2,1H3,(H,17,18).
What are the key properties of 2-(1H-benzimidazol-2-ylmethyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
2-(1H-benzimidazol-2-ylmethyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione has a molecular weight of 283.33 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylmethyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is sourced from PubChem (CID 114392748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).