2-[2-[3-(5-methyl-3-pyridinyl)propanoyl]-3,4-dihydro-1H-isoquinolin-7-yl]-N-[3-(triazol-1-yl)phenyl]acetamide

C28H28N6O2 — CID 171677709

IUPAC2-[2-[3-(5-methyl-3-pyridinyl)propanoyl]-3,4-dihydro-1H-isoquinolin-7-yl]-N-[3-(triazol-1-yl)phenyl]acetamide
SMILESCc1cncc(CCC(=O)N2CCc3ccc(CC(=O)Nc4cccc(-n5ccnn5)c4)cc3C2)c1
InChIInChI=1S/C28H28N6O2/c1-20-13-22(18-29-17-20)6-8-28(36)33-11-9-23-7-5-21(14-24(23)19-33)15-27(35)31-25-3-2-4-26(16-25)34-12-10-30-32-34/h2-5,7,10,12-14,16-18H,6,8-9,11,15,19H2,1H3,(H,31,35)
InChIKeyATSOKNRHQOPNCK-UHFFFAOYSA-N
MW480.57 g/mol
LogP3.67
Rot. Bonds7

About 2-[2-[3-(5-methyl-3-pyridinyl)propanoyl]-3,4-dihydro-1H-isoquinolin-7-yl]-N-[3-(triazol-1-yl)phenyl]acetamide

2-[2-[3-(5-methyl-3-pyridinyl)propanoyl]-3,4-dihydro-1H-isoquinolin-7-yl]-N-[3-(triazol-1-yl)phenyl]acetamide (PubChem CID 171677709) has the molecular formula C28H28N6O2 and a molecular weight of 480.57 g/mol. Its IUPAC name is 2-[2-[3-(5-methyl-3-pyridinyl)propanoyl]-3,4-dihydro-1H-isoquinolin-7-yl]-N-[3-(triazol-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[2-[3-(5-methyl-3-pyridinyl)propanoyl]-3,4-dihydro-1H-isoquinolin-7-yl]-N-[3-(triazol-1-yl)phenyl]acetamide
PubChem CID171677709
Molecular FormulaC28H28N6O2
Molecular Weight480.57 g/mol
Exact Mass480.23
IUPAC Name2-[2-[3-(5-methyl-3-pyridinyl)propanoyl]-3,4-dihydro-1H-isoquinolin-7-yl]-N-[3-(triazol-1-yl)phenyl]acetamide
SMILESCc1cncc(CCC(=O)N2CCc3ccc(CC(=O)Nc4cccc(-n5ccnn5)c4)cc3C2)c1
InChIInChI=1S/C28H28N6O2/c1-20-13-22(18-29-17-20)6-8-28(36)33-11-9-23-7-5-21(14-24(23)19-33)15-27(35)31-25-3-2-4-26(16-25)34-12-10-30-32-34/h2-5,7,10,12-14,16-18H,6,8-9,11,15,19H2,1H3,(H,31,35)
InChIKeyATSOKNRHQOPNCK-UHFFFAOYSA-N
XLogP3.67
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-(3-methylphenyl)acetamide
CID 16942868
1-(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-methyl-3-pyridinyl)propan-1-one
CID 126803957
2,2-dimethyl-4-oxo-4-[3-(triazol-1-yl)anilino]butanoic acid
CID 119259712
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[3-(triazol-1-yl)phenyl]urea
CID 126784299
3-(4-methylphenyl)-N-[2-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide
CID 42292030
N-(3-acetamidophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide
CID 108948166
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-(4-ethoxyphenyl)acetamide
CID 16942838
N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(4-methylsulfonylphenyl)propanamide
CID 91624485
4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-[3-(pyrazol-1-ylmethyl)phenyl]butanamide
CID 55872616
N-(3-acetamidophenyl)-2-[4-[(5-methyl-3-pyridinyl)methyl]piperazin-1-yl]acetamide
CID 166602168
3-(4-ethylphenyl)-N-[3-(tetrazol-1-yl)phenyl]propanamide
CID 31891602
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-phenylpyrazol-4-yl)propan-1-one
CID 38209655

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(5-methyl-3-pyridinyl)propanoyl]-3,4-dihydro-1H-isoquinolin-7-yl]-N-[3-(triazol-1-yl)phenyl]acetamide?
The IUPAC name of 2-[2-[3-(5-methyl-3-pyridinyl)propanoyl]-3,4-dihydro-1H-isoquinolin-7-yl]-N-[3-(triazol-1-yl)phenyl]acetamide (CID 171677709) is 2-[2-[3-(5-methyl-3-pyridinyl)propanoyl]-3,4-dihydro-1H-isoquinolin-7-yl]-N-[3-(triazol-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-[2-[3-(5-methyl-3-pyridinyl)propanoyl]-3,4-dihydro-1H-isoquinolin-7-yl]-N-[3-(triazol-1-yl)phenyl]acetamide?
The canonical SMILES for 2-[2-[3-(5-methyl-3-pyridinyl)propanoyl]-3,4-dihydro-1H-isoquinolin-7-yl]-N-[3-(triazol-1-yl)phenyl]acetamide is Cc1cncc(CCC(=O)N2CCc3ccc(CC(=O)Nc4cccc(-n5ccnn5)c4)cc3C2)c1.
What is the InChIKey of 2-[2-[3-(5-methyl-3-pyridinyl)propanoyl]-3,4-dihydro-1H-isoquinolin-7-yl]-N-[3-(triazol-1-yl)phenyl]acetamide?
The InChIKey is ATSOKNRHQOPNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O2/c1-20-13-22(18-29-17-20)6-8-28(36)33-11-9-23-7-5-21(14-24(23)19-33)15-27(35)31-25-3-2-4-26(16-25)34-12-10-30-32-34/h2-5,7,10,12-14,16-18H,6,8-9,11,15,19H2,1H3,(H,31,35).
What are the key properties of 2-[2-[3-(5-methyl-3-pyridinyl)propanoyl]-3,4-dihydro-1H-isoquinolin-7-yl]-N-[3-(triazol-1-yl)phenyl]acetamide?
2-[2-[3-(5-methyl-3-pyridinyl)propanoyl]-3,4-dihydro-1H-isoquinolin-7-yl]-N-[3-(triazol-1-yl)phenyl]acetamide has a molecular weight of 480.57 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(5-methyl-3-pyridinyl)propanoyl]-3,4-dihydro-1H-isoquinolin-7-yl]-N-[3-(triazol-1-yl)phenyl]acetamide is sourced from PubChem (CID 171677709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).