2-[5-[(3R)-1-oxo-3,4-dihydro-2H-isoquinolin-3-yl]-1-(2-phenylethyl)-1,2,4-triazol-3-yl]acetamide

C21H21N5O2 — CID 97436257

IUPAC2-[5-[(3R)-1-oxo-3,4-dihydro-2H-isoquinolin-3-yl]-1-(2-phenylethyl)-1,2,4-triazol-3-yl]acetamide
SMILESNC(=O)Cc1nc([C@H]2Cc3ccccc3C(=O)N2)n(CCc2ccccc2)n1
InChIInChI=1S/C21H21N5O2/c22-18(27)13-19-24-20(26(25-19)11-10-14-6-2-1-3-7-14)17-12-15-8-4-5-9-16(15)21(28)23-17/h1-9,17H,10-13H2,(H2,22,27)(H,23,28)/t17-/m1/s1
InChIKeyQKZJQGHODOBDBE-QGZVFWFLSA-N
MW375.43 g/mol
LogP1.58
Rot. Bonds6

About 2-[5-[(3R)-1-oxo-3,4-dihydro-2H-isoquinolin-3-yl]-1-(2-phenylethyl)-1,2,4-triazol-3-yl]acetamide

2-[5-[(3R)-1-oxo-3,4-dihydro-2H-isoquinolin-3-yl]-1-(2-phenylethyl)-1,2,4-triazol-3-yl]acetamide (PubChem CID 97436257) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 2-[5-[(3R)-1-oxo-3,4-dihydro-2H-isoquinolin-3-yl]-1-(2-phenylethyl)-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[5-[(3R)-1-oxo-3,4-dihydro-2H-isoquinolin-3-yl]-1-(2-phenylethyl)-1,2,4-triazol-3-yl]acetamide
PubChem CID97436257
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name2-[5-[(3R)-1-oxo-3,4-dihydro-2H-isoquinolin-3-yl]-1-(2-phenylethyl)-1,2,4-triazol-3-yl]acetamide
SMILESNC(=O)Cc1nc([C@H]2Cc3ccccc3C(=O)N2)n(CCc2ccccc2)n1
InChIInChI=1S/C21H21N5O2/c22-18(27)13-19-24-20(26(25-19)11-10-14-6-2-1-3-7-14)17-12-15-8-4-5-9-16(15)21(28)23-17/h1-9,17H,10-13H2,(H2,22,27)(H,23,28)/t17-/m1/s1
InChIKeyQKZJQGHODOBDBE-QGZVFWFLSA-N
XLogP1.58
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3R)-1-oxo-3,4-dihydro-2H-isoquinolin-3-yl]-1-(2-phenylethyl)-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of 2-[5-[(3R)-1-oxo-3,4-dihydro-2H-isoquinolin-3-yl]-1-(2-phenylethyl)-1,2,4-triazol-3-yl]acetamide (CID 97436257) is 2-[5-[(3R)-1-oxo-3,4-dihydro-2H-isoquinolin-3-yl]-1-(2-phenylethyl)-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for 2-[5-[(3R)-1-oxo-3,4-dihydro-2H-isoquinolin-3-yl]-1-(2-phenylethyl)-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for 2-[5-[(3R)-1-oxo-3,4-dihydro-2H-isoquinolin-3-yl]-1-(2-phenylethyl)-1,2,4-triazol-3-yl]acetamide is NC(=O)Cc1nc([C@H]2Cc3ccccc3C(=O)N2)n(CCc2ccccc2)n1.
What is the InChIKey of 2-[5-[(3R)-1-oxo-3,4-dihydro-2H-isoquinolin-3-yl]-1-(2-phenylethyl)-1,2,4-triazol-3-yl]acetamide?
The InChIKey is QKZJQGHODOBDBE-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H21N5O2/c22-18(27)13-19-24-20(26(25-19)11-10-14-6-2-1-3-7-14)17-12-15-8-4-5-9-16(15)21(28)23-17/h1-9,17H,10-13H2,(H2,22,27)(H,23,28)/t17-/m1/s1.
What are the key properties of 2-[5-[(3R)-1-oxo-3,4-dihydro-2H-isoquinolin-3-yl]-1-(2-phenylethyl)-1,2,4-triazol-3-yl]acetamide?
2-[5-[(3R)-1-oxo-3,4-dihydro-2H-isoquinolin-3-yl]-1-(2-phenylethyl)-1,2,4-triazol-3-yl]acetamide has a molecular weight of 375.43 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3R)-1-oxo-3,4-dihydro-2H-isoquinolin-3-yl]-1-(2-phenylethyl)-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 97436257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).