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

C27H26N6O2 — CID 66656155

IUPACN-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[4-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]benzamide
SMILESCN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4ccc(-n5cncn5)cc4)c3)cc2C1
InChIInChI=1S/C27H26N6O2/c1-32-12-11-20-5-8-24(14-23(20)16-32)31-27(35)22-4-2-3-19(13-22)15-29-26(34)21-6-9-25(10-7-21)33-18-28-17-30-33/h2-10,13-14,17-18H,11-12,15-16H2,1H3,(H,29,34)(H,31,35)
InChIKeyNJBCVYMNGNQKBJ-UHFFFAOYSA-N
MW466.55 g/mol
LogP3.44
Rot. Bonds6

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

N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[4-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]benzamide (PubChem CID 66656155) has the molecular formula C27H26N6O2 and a molecular weight of 466.55 g/mol. Its IUPAC name is N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[4-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[4-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]benzamide
PubChem CID66656155
Molecular FormulaC27H26N6O2
Molecular Weight466.55 g/mol
Exact Mass466.21
IUPAC NameN-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[4-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]benzamide
SMILESCN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4ccc(-n5cncn5)cc4)c3)cc2C1
InChIInChI=1S/C27H26N6O2/c1-32-12-11-20-5-8-24(14-23(20)16-32)31-27(35)22-4-2-3-19(13-22)15-29-26(34)21-6-9-25(10-7-21)33-18-28-17-30-33/h2-10,13-14,17-18H,11-12,15-16H2,1H3,(H,29,34)(H,31,35)
InChIKeyNJBCVYMNGNQKBJ-UHFFFAOYSA-N
XLogP3.44
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[4-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]benzamide?
The IUPAC name of N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[4-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]benzamide (CID 66656155) is N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[4-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]benzamide.
What is the SMILES notation for N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[4-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]benzamide?
The canonical SMILES for N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[4-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]benzamide is CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4ccc(-n5cncn5)cc4)c3)cc2C1.
What is the InChIKey of N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[4-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]benzamide?
The InChIKey is NJBCVYMNGNQKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O2/c1-32-12-11-20-5-8-24(14-23(20)16-32)31-27(35)22-4-2-3-19(13-22)15-29-26(34)21-6-9-25(10-7-21)33-18-28-17-30-33/h2-10,13-14,17-18H,11-12,15-16H2,1H3,(H,29,34)(H,31,35).
What are the key properties of N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[4-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]benzamide?
N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[4-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]benzamide has a molecular weight of 466.55 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[[4-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]benzamide is sourced from PubChem (CID 66656155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).