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

C20H20N6O2 — CID 154796043

IUPACN-[2-(2-amino-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(1,2,4-triazol-1-yl)benzamide
SMILESNC(=O)CN1CCc2ccc(NC(=O)c3ccc(-n4cncn4)cc3)cc2C1
InChIInChI=1S/C20H20N6O2/c21-19(27)11-25-8-7-14-1-4-17(9-16(14)10-25)24-20(28)15-2-5-18(6-3-15)26-13-22-12-23-26/h1-6,9,12-13H,7-8,10-11H2,(H2,21,27)(H,24,28)
InChIKeyJFJHJBHAEDDKEP-UHFFFAOYSA-N
MW376.42 g/mol
LogP1.36
Rot. Bonds5

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

N-[2-(2-amino-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 154796043) has the molecular formula C20H20N6O2 and a molecular weight of 376.42 g/mol. Its IUPAC name is N-[2-(2-amino-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[2-(2-amino-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID154796043
Molecular FormulaC20H20N6O2
Molecular Weight376.42 g/mol
Exact Mass376.16
IUPAC NameN-[2-(2-amino-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(1,2,4-triazol-1-yl)benzamide
SMILESNC(=O)CN1CCc2ccc(NC(=O)c3ccc(-n4cncn4)cc3)cc2C1
InChIInChI=1S/C20H20N6O2/c21-19(27)11-25-8-7-14-1-4-17(9-16(14)10-25)24-20(28)15-2-5-18(6-3-15)26-13-22-12-23-26/h1-6,9,12-13H,7-8,10-11H2,(H2,21,27)(H,24,28)
InChIKeyJFJHJBHAEDDKEP-UHFFFAOYSA-N
XLogP1.36
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[2-(2-amino-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(1,2,4-triazol-1-yl)benzamide with MolForge

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Related Compounds

N-[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-4-carboxamide
CID 26396591
N-(1,3-benzodioxol-5-yl)-4-(1,2,4-triazol-1-yl)benzamide
CID 22108068
2-[7-[(4-carbamimidoylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 19048934
1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111071811
3-amino-N-[4-(1,2,4-triazol-1-yl)phenyl]benzamide
CID 60927071
4-(methylsulfonylmethyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]benzamide
CID 37121988
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 55813227
ethane;2-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 171523229
ethyl 2-[7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate
CID 70076903
N-[2-[(2-prop-2-enoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-4-carboxamide
CID 25372072
2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-N-[4-(1,2,4-triazol-1-yl)phenyl]benzamide
CID 55567210
2-(7-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 110456802

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-amino-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of N-[2-(2-amino-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(1,2,4-triazol-1-yl)benzamide (CID 154796043) is N-[2-(2-amino-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for N-[2-(2-amino-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for N-[2-(2-amino-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(1,2,4-triazol-1-yl)benzamide is NC(=O)CN1CCc2ccc(NC(=O)c3ccc(-n4cncn4)cc3)cc2C1.
What is the InChIKey of N-[2-(2-amino-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is JFJHJBHAEDDKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2/c21-19(27)11-25-8-7-14-1-4-17(9-16(14)10-25)24-20(28)15-2-5-18(6-3-15)26-13-22-12-23-26/h1-6,9,12-13H,7-8,10-11H2,(H2,21,27)(H,24,28).
What are the key properties of N-[2-(2-amino-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(1,2,4-triazol-1-yl)benzamide?
N-[2-(2-amino-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 376.42 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-amino-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 154796043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).