3-[[[4-(benzimidazol-1-yl)benzoyl]amino]methyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide

C32H29N5O2 — CID 56602345

IUPAC3-[[[4-(benzimidazol-1-yl)benzoyl]amino]methyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
SMILESCN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4ccc(-n5cnc6ccccc65)cc4)c3)cc2C1
InChIInChI=1S/C32H29N5O2/c1-36-16-15-23-9-12-27(18-26(23)20-36)35-32(39)25-6-4-5-22(17-25)19-33-31(38)24-10-13-28(14-11-24)37-21-34-29-7-2-3-8-30(29)37/h2-14,17-18,21H,15-16,19-20H2,1H3,(H,33,38)(H,35,39)
InChIKeyWTWBDUHDAVVRDG-UHFFFAOYSA-N
MW515.62 g/mol
LogP5.20
Rot. Bonds6

About 3-[[[4-(benzimidazol-1-yl)benzoyl]amino]methyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide

3-[[[4-(benzimidazol-1-yl)benzoyl]amino]methyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide (PubChem CID 56602345) has the molecular formula C32H29N5O2 and a molecular weight of 515.62 g/mol. Its IUPAC name is 3-[[[4-(benzimidazol-1-yl)benzoyl]amino]methyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide.

Molecular Properties

Compound Name3-[[[4-(benzimidazol-1-yl)benzoyl]amino]methyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
PubChem CID56602345
Molecular FormulaC32H29N5O2
Molecular Weight515.62 g/mol
Exact Mass515.23
IUPAC Name3-[[[4-(benzimidazol-1-yl)benzoyl]amino]methyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
SMILESCN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4ccc(-n5cnc6ccccc65)cc4)c3)cc2C1
InChIInChI=1S/C32H29N5O2/c1-36-16-15-23-9-12-27(18-26(23)20-36)35-32(39)25-6-4-5-22(17-25)19-33-31(38)24-10-13-28(14-11-24)37-21-34-29-7-2-3-8-30(29)37/h2-14,17-18,21H,15-16,19-20H2,1H3,(H,33,38)(H,35,39)
InChIKeyWTWBDUHDAVVRDG-UHFFFAOYSA-N
XLogP5.20
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.62
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[[4-(benzimidazol-1-yl)benzoyl]amino]methyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide?
The IUPAC name of 3-[[[4-(benzimidazol-1-yl)benzoyl]amino]methyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide (CID 56602345) is 3-[[[4-(benzimidazol-1-yl)benzoyl]amino]methyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide.
What is the SMILES notation for 3-[[[4-(benzimidazol-1-yl)benzoyl]amino]methyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide?
The canonical SMILES for 3-[[[4-(benzimidazol-1-yl)benzoyl]amino]methyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide is CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4ccc(-n5cnc6ccccc65)cc4)c3)cc2C1.
What is the InChIKey of 3-[[[4-(benzimidazol-1-yl)benzoyl]amino]methyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide?
The InChIKey is WTWBDUHDAVVRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N5O2/c1-36-16-15-23-9-12-27(18-26(23)20-36)35-32(39)25-6-4-5-22(17-25)19-33-31(38)24-10-13-28(14-11-24)37-21-34-29-7-2-3-8-30(29)37/h2-14,17-18,21H,15-16,19-20H2,1H3,(H,33,38)(H,35,39).
What are the key properties of 3-[[[4-(benzimidazol-1-yl)benzoyl]amino]methyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide?
3-[[[4-(benzimidazol-1-yl)benzoyl]amino]methyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide has a molecular weight of 515.62 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[4-(benzimidazol-1-yl)benzoyl]amino]methyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide is sourced from PubChem (CID 56602345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).