3-[6-[[3-[2-[2-(2-methyl-3-phenylpropanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-2-oxoimidazolidin-1-yl]methyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbaldehyde

C39H40N8O3 — CID 91306509

IUPAC3-[6-[[3-[2-[2-(2-methyl-3-phenylpropanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-2-oxoimidazolidin-1-yl]methyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbaldehyde
SMILESCC(Cc1ccccc1)C(=O)N1C(c2nc3ccc(N4CCN(Cc5ccc6nc(C7CC8CC8N7C=O)[nH]c6c5)C4=O)cc3[nH]2)CC2CC21
InChIInChI=1S/C39H40N8O3/c1-22(13-23-5-3-2-4-6-23)38(49)47-33-16-26(33)18-35(47)37-41-29-10-8-27(19-31(29)43-37)45-12-11-44(39(45)50)20-24-7-9-28-30(14-24)42-36(40-28)34-17-25-15-32(25)46(34)21-48/h2-10,14,19,21-22,25-26,32-35H,11-13,15-18,20H2,1H3,(H,40,42)(H,41,43)
InChIKeyABKKZGFNYMIZCD-UHFFFAOYSA-N
MW668.80 g/mol
LogP5.71
Rot. Bonds9

About 3-[6-[[3-[2-[2-(2-methyl-3-phenylpropanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-2-oxoimidazolidin-1-yl]methyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbaldehyde

3-[6-[[3-[2-[2-(2-methyl-3-phenylpropanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-2-oxoimidazolidin-1-yl]methyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbaldehyde (PubChem CID 91306509) has the molecular formula C39H40N8O3 and a molecular weight of 668.80 g/mol. Its IUPAC name is 3-[6-[[3-[2-[2-(2-methyl-3-phenylpropanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-2-oxoimidazolidin-1-yl]methyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbaldehyde.

Molecular Properties

Compound Name3-[6-[[3-[2-[2-(2-methyl-3-phenylpropanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-2-oxoimidazolidin-1-yl]methyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbaldehyde
PubChem CID91306509
Molecular FormulaC39H40N8O3
Molecular Weight668.80 g/mol
Exact Mass668.32
IUPAC Name3-[6-[[3-[2-[2-(2-methyl-3-phenylpropanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-2-oxoimidazolidin-1-yl]methyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbaldehyde
SMILESCC(Cc1ccccc1)C(=O)N1C(c2nc3ccc(N4CCN(Cc5ccc6nc(C7CC8CC8N7C=O)[nH]c6c5)C4=O)cc3[nH]2)CC2CC21
InChIInChI=1S/C39H40N8O3/c1-22(13-23-5-3-2-4-6-23)38(49)47-33-16-26(33)18-35(47)37-41-29-10-8-27(19-31(29)43-37)45-12-11-44(39(45)50)20-24-7-9-28-30(14-24)42-36(40-28)34-17-25-15-32(25)46(34)21-48/h2-10,14,19,21-22,25-26,32-35H,11-13,15-18,20H2,1H3,(H,40,42)(H,41,43)
InChIKeyABKKZGFNYMIZCD-UHFFFAOYSA-N
XLogP5.71
TPSA121.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.80
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[6-[[3-[2-[2-(2-methyl-3-phenylpropanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-2-oxoimidazolidin-1-yl]methyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[3-[2-[2-(2-methyl-3-phenylpropanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-2-oxoimidazolidin-1-yl]methyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbaldehyde?
The IUPAC name of 3-[6-[[3-[2-[2-(2-methyl-3-phenylpropanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-2-oxoimidazolidin-1-yl]methyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbaldehyde (CID 91306509) is 3-[6-[[3-[2-[2-(2-methyl-3-phenylpropanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-2-oxoimidazolidin-1-yl]methyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbaldehyde.
What is the SMILES notation for 3-[6-[[3-[2-[2-(2-methyl-3-phenylpropanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-2-oxoimidazolidin-1-yl]methyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbaldehyde?
The canonical SMILES for 3-[6-[[3-[2-[2-(2-methyl-3-phenylpropanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-2-oxoimidazolidin-1-yl]methyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbaldehyde is CC(Cc1ccccc1)C(=O)N1C(c2nc3ccc(N4CCN(Cc5ccc6nc(C7CC8CC8N7C=O)[nH]c6c5)C4=O)cc3[nH]2)CC2CC21.
What is the InChIKey of 3-[6-[[3-[2-[2-(2-methyl-3-phenylpropanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-2-oxoimidazolidin-1-yl]methyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbaldehyde?
The InChIKey is ABKKZGFNYMIZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40N8O3/c1-22(13-23-5-3-2-4-6-23)38(49)47-33-16-26(33)18-35(47)37-41-29-10-8-27(19-31(29)43-37)45-12-11-44(39(45)50)20-24-7-9-28-30(14-24)42-36(40-28)34-17-25-15-32(25)46(34)21-48/h2-10,14,19,21-22,25-26,32-35H,11-13,15-18,20H2,1H3,(H,40,42)(H,41,43).
What are the key properties of 3-[6-[[3-[2-[2-(2-methyl-3-phenylpropanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-2-oxoimidazolidin-1-yl]methyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbaldehyde?
3-[6-[[3-[2-[2-(2-methyl-3-phenylpropanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-2-oxoimidazolidin-1-yl]methyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbaldehyde has a molecular weight of 668.80 g/mol, XLogP of 5.71, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[3-[2-[2-(2-methyl-3-phenylpropanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-2-oxoimidazolidin-1-yl]methyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbaldehyde is sourced from PubChem (CID 91306509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).