[2-[[6-(3,4-dihydro-1H-isoquinoline-2-carboximidoyl)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanimine

C35H32N8 — CID 54243406

IUPAC[2-[[6-(3,4-dihydro-1H-isoquinoline-2-carboximidoyl)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanimine
SMILES[H]/N=C(/c1ccc2nc(Cc3nc4ccc(/C(=N/[H])N5CCc6ccccc6C5)cc4[nH]3)[nH]c2c1)N1CCc2ccccc2C1
InChIInChI=1S/C35H32N8/c36-34(42-15-13-22-5-1-3-7-26(22)20-42)24-9-11-28-30(17-24)40-32(38-28)19-33-39-29-12-10-25(18-31(29)41-33)35(37)43-16-14-23-6-2-4-8-27(23)21-43/h1-12,17-18,36-37H,13-16,19-21H2,(H,38,40)(H,39,41)/b36-34-,37-35-
InChIKeyQRONZUBKRPPWBY-IRBDSUPESA-N
MW564.70 g/mol
LogP5.80
Rot. Bonds4

About [2-[[6-(3,4-dihydro-1H-isoquinoline-2-carboximidoyl)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanimine

[2-[[6-(3,4-dihydro-1H-isoquinoline-2-carboximidoyl)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanimine (PubChem CID 54243406) has the molecular formula C35H32N8 and a molecular weight of 564.70 g/mol. Its IUPAC name is [2-[[6-(3,4-dihydro-1H-isoquinoline-2-carboximidoyl)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanimine.

Molecular Properties

Compound Name[2-[[6-(3,4-dihydro-1H-isoquinoline-2-carboximidoyl)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanimine
PubChem CID54243406
Molecular FormulaC35H32N8
Molecular Weight564.70 g/mol
Exact Mass564.27
IUPAC Name[2-[[6-(3,4-dihydro-1H-isoquinoline-2-carboximidoyl)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanimine
SMILES[H]/N=C(/c1ccc2nc(Cc3nc4ccc(/C(=N/[H])N5CCc6ccccc6C5)cc4[nH]3)[nH]c2c1)N1CCc2ccccc2C1
InChIInChI=1S/C35H32N8/c36-34(42-15-13-22-5-1-3-7-26(22)20-42)24-9-11-28-30(17-24)40-32(38-28)19-33-39-29-12-10-25(18-31(29)41-33)35(37)43-16-14-23-6-2-4-8-27(23)21-43/h1-12,17-18,36-37H,13-16,19-21H2,(H,38,40)(H,39,41)/b36-34-,37-35-
InChIKeyQRONZUBKRPPWBY-IRBDSUPESA-N
XLogP5.80
TPSA111.54 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.70
LogP ≤ 55.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-ethyl-3H-benzimidazol-5-yl)ethanone
CID 82052662
2-(1H-benzimidazol-2-ylmethyl)-3H-benzimidazole-5-carboximidamide;dihydrochloride
CID 153286784
2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboxylic acid
CID 70082480
2-[(6-methyl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide
CID 54496754
2-[[6-(2-amino-2,4-dihydroimidazol-3-yl)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide
CID 54345738
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methyl-3H-benzimidazol-5-yl)ethanone
CID 74234087
2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide
CID 10991007
3,4-dihydro-1H-isoquinolin-2-yl-(2-pyridin-3-yl-3H-benzimidazol-5-yl)methanone
CID 139983113
[amino-[2-[[6-[amino(azaniumylidene)methyl]-1H-benzimidazol-2-yl]methyl]-3H-benzimidazol-5-yl]methylidene]azanium
CID 2386
2-[(6-pyrazol-1-yl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide
CID 70080992
6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl(phenyl)methanimine
CID 55158039
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 78462665

Frequently Asked Questions

What is the IUPAC name of [2-[[6-(3,4-dihydro-1H-isoquinoline-2-carboximidoyl)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanimine?
The IUPAC name of [2-[[6-(3,4-dihydro-1H-isoquinoline-2-carboximidoyl)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanimine (CID 54243406) is [2-[[6-(3,4-dihydro-1H-isoquinoline-2-carboximidoyl)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanimine.
What is the SMILES notation for [2-[[6-(3,4-dihydro-1H-isoquinoline-2-carboximidoyl)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanimine?
The canonical SMILES for [2-[[6-(3,4-dihydro-1H-isoquinoline-2-carboximidoyl)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanimine is [H]/N=C(/c1ccc2nc(Cc3nc4ccc(/C(=N/[H])N5CCc6ccccc6C5)cc4[nH]3)[nH]c2c1)N1CCc2ccccc2C1.
What is the InChIKey of [2-[[6-(3,4-dihydro-1H-isoquinoline-2-carboximidoyl)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanimine?
The InChIKey is QRONZUBKRPPWBY-IRBDSUPESA-N. The full InChI is InChI=1S/C35H32N8/c36-34(42-15-13-22-5-1-3-7-26(22)20-42)24-9-11-28-30(17-24)40-32(38-28)19-33-39-29-12-10-25(18-31(29)41-33)35(37)43-16-14-23-6-2-4-8-27(23)21-43/h1-12,17-18,36-37H,13-16,19-21H2,(H,38,40)(H,39,41)/b36-34-,37-35-.
What are the key properties of [2-[[6-(3,4-dihydro-1H-isoquinoline-2-carboximidoyl)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanimine?
[2-[[6-(3,4-dihydro-1H-isoquinoline-2-carboximidoyl)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanimine has a molecular weight of 564.70 g/mol, XLogP of 5.80, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[6-(3,4-dihydro-1H-isoquinoline-2-carboximidoyl)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanimine is sourced from PubChem (CID 54243406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).