methyl 4-[[5-[[6-[4-(3-methyliminopropanimidoyl)phenoxy]-1H-benzimidazol-2-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzoate

C32H34N6O3 — CID 123266374

IUPACmethyl 4-[[5-[[6-[4-(3-methyliminopropanimidoyl)phenoxy]-1H-benzimidazol-2-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzoate
SMILES[H]/N=C(\C/C=N/C)c1ccc(Oc2ccc3nc(CN4CC5CC4CN5Cc4ccc(C(=O)OC)cc4)[nH]c3c2)cc1
InChIInChI=1S/C32H34N6O3/c1-34-14-13-28(33)22-7-9-26(10-8-22)41-27-11-12-29-30(16-27)36-31(35-29)20-38-19-24-15-25(38)18-37(24)17-21-3-5-23(6-4-21)32(39)40-2/h3-12,14,16,24-25,33H,13,15,17-20H2,1-2H3,(H,35,36)/b33-28+,34-14+
InChIKeyDIBVITGSXYDYAX-QUQPEFRUSA-N
MW550.66 g/mol
LogP5.06
Rot. Bonds10

About methyl 4-[[5-[[6-[4-(3-methyliminopropanimidoyl)phenoxy]-1H-benzimidazol-2-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzoate

methyl 4-[[5-[[6-[4-(3-methyliminopropanimidoyl)phenoxy]-1H-benzimidazol-2-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzoate (PubChem CID 123266374) has the molecular formula C32H34N6O3 and a molecular weight of 550.66 g/mol. Its IUPAC name is methyl 4-[[5-[[6-[4-(3-methyliminopropanimidoyl)phenoxy]-1H-benzimidazol-2-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-[[6-[4-(3-methyliminopropanimidoyl)phenoxy]-1H-benzimidazol-2-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzoate
PubChem CID123266374
Molecular FormulaC32H34N6O3
Molecular Weight550.66 g/mol
Exact Mass550.27
IUPAC Namemethyl 4-[[5-[[6-[4-(3-methyliminopropanimidoyl)phenoxy]-1H-benzimidazol-2-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzoate
SMILES[H]/N=C(\C/C=N/C)c1ccc(Oc2ccc3nc(CN4CC5CC4CN5Cc4ccc(C(=O)OC)cc4)[nH]c3c2)cc1
InChIInChI=1S/C32H34N6O3/c1-34-14-13-28(33)22-7-9-26(10-8-22)41-27-11-12-29-30(16-27)36-31(35-29)20-38-19-24-15-25(38)18-37(24)17-21-3-5-23(6-4-21)32(39)40-2/h3-12,14,16,24-25,33H,13,15,17-20H2,1-2H3,(H,35,36)/b33-28+,34-14+
InChIKeyDIBVITGSXYDYAX-QUQPEFRUSA-N
XLogP5.06
TPSA106.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.66
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl 4-[[5-[[6-[4-(3-methyliminopropanimidoyl)phenoxy]-1H-benzimidazol-2-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzoate with MolForge

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Related Compounds

4-[2-anilino-4-(piperidin-4-ylmethoxy)pyrimidin-5-yl]-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]benzamide
CID 137649794
2-(4-(2-(1-benzylpiperidin-2-yl)ethoxy)phenyl)-1H-benzo[d]imidazole-5-carboxamide
CID 11532590
2-(4-{2-[1-(4-methyl-benzyl)-piperidin-2-yl]-ethoxy}-phenyl)-1H-benzoimidazole-5-carboxylic acid amide
CID 11576384
2-(4-(2-(1-(4-methoxybenzyl)piperidin-2-yl)ethoxy)phenyl)-1H-benzo[d]imidazole-5-carboxamide
CID 11576690
2-{4-[1-(4-methyl-benzyl)-piperidin-4-ylmethoxy]-phenyl}-1H-benzoimidazole-5-carboxylic acid amide
CID 11597675
2-{4-[1-(4-methyl-benzyl)-piperidin-3-ylmethoxy]-phenyl}-1H-benzoimidazole-5-carboxylic acid amide
CID 11676846
2-(4-{2-[1-(4-methyl-benzyl)-piperidin-4-yl]-ethoxy}-phenyl)-1H-benzoimidazole-5-carboxylic acid amide
CID 11691284
1''-(5-methoxy-1H-benzo[d]imidazol-2-yl)-3H-spiro[isobenzofuran-1,4''-piperidin]-3-one
CID 22325338
(4-(1H-benzo[d]imidazol-2-yl)piperidin-1-yl)(4''-methoxybiphenyl-4-yl)methanone
CID 44565808
methyl 2-isopropyl-5-((3-(5-methoxy-1H-benzo[d]imidazol-2-yl)propyl)(methyl)amino)-2-(4-methoxyphenyl)pentanoate
CID 44577817
methyl 3-(6-methoxy-1H-benzimidazol-2-yl)-1H-indole-6-carboxylate
CID 44528858
tert-butyl (3S,4S)-3-[(6-methoxy-1H-benzimidazol-2-yl)amino]-4-(4-phenylbenzoyl)oxypyrrolidine-1-carboxylate
CID 72946737

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[[6-[4-(3-methyliminopropanimidoyl)phenoxy]-1H-benzimidazol-2-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[5-[[6-[4-(3-methyliminopropanimidoyl)phenoxy]-1H-benzimidazol-2-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzoate (CID 123266374) is methyl 4-[[5-[[6-[4-(3-methyliminopropanimidoyl)phenoxy]-1H-benzimidazol-2-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[5-[[6-[4-(3-methyliminopropanimidoyl)phenoxy]-1H-benzimidazol-2-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[5-[[6-[4-(3-methyliminopropanimidoyl)phenoxy]-1H-benzimidazol-2-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzoate is [H]/N=C(\C/C=N/C)c1ccc(Oc2ccc3nc(CN4CC5CC4CN5Cc4ccc(C(=O)OC)cc4)[nH]c3c2)cc1.
What is the InChIKey of methyl 4-[[5-[[6-[4-(3-methyliminopropanimidoyl)phenoxy]-1H-benzimidazol-2-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzoate?
The InChIKey is DIBVITGSXYDYAX-QUQPEFRUSA-N. The full InChI is InChI=1S/C32H34N6O3/c1-34-14-13-28(33)22-7-9-26(10-8-22)41-27-11-12-29-30(16-27)36-31(35-29)20-38-19-24-15-25(38)18-37(24)17-21-3-5-23(6-4-21)32(39)40-2/h3-12,14,16,24-25,33H,13,15,17-20H2,1-2H3,(H,35,36)/b33-28+,34-14+.
What are the key properties of methyl 4-[[5-[[6-[4-(3-methyliminopropanimidoyl)phenoxy]-1H-benzimidazol-2-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzoate?
methyl 4-[[5-[[6-[4-(3-methyliminopropanimidoyl)phenoxy]-1H-benzimidazol-2-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzoate has a molecular weight of 550.66 g/mol, XLogP of 5.06, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-[[6-[4-(3-methyliminopropanimidoyl)phenoxy]-1H-benzimidazol-2-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzoate is sourced from PubChem (CID 123266374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).