2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]acetamide

C18H23N9O — CID 72873378

IUPAC2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
SMILESCn1ncnc1CCNC(=O)Cn1nnnc1CN1CCc2ccccc2C1
InChIInChI=1S/C18H23N9O/c1-25-16(20-13-21-25)6-8-19-18(28)12-27-17(22-23-24-27)11-26-9-7-14-4-2-3-5-15(14)10-26/h2-5,13H,6-12H2,1H3,(H,19,28)
InChIKeyPIYTZSKVELAYOC-UHFFFAOYSA-N
MW381.44 g/mol
LogP-0.28
Rot. Bonds7

About 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]acetamide

2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]acetamide (PubChem CID 72873378) has the molecular formula C18H23N9O and a molecular weight of 381.44 g/mol. Its IUPAC name is 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
PubChem CID72873378
Molecular FormulaC18H23N9O
Molecular Weight381.44 g/mol
Exact Mass381.20
IUPAC Name2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
SMILESCn1ncnc1CCNC(=O)Cn1nnnc1CN1CCc2ccccc2C1
InChIInChI=1S/C18H23N9O/c1-25-16(20-13-21-25)6-8-19-18(28)12-27-17(22-23-24-27)11-26-9-7-14-4-2-3-5-15(14)10-26/h2-5,13H,6-12H2,1H3,(H,19,28)
InChIKeyPIYTZSKVELAYOC-UHFFFAOYSA-N
XLogP-0.28
TPSA106.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[3-(1,3-dihydroisoindol-2-yl)propyl]-2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]acetamide
CID 25380891
2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 72868747
2-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline
CID 858122
N-[2-(2-chlorophenyl)ethyl]-2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetamide
CID 42158113
2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-1-[(2R)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]ethanone
CID 97278232
N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]butanamide
CID 72846065
4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-1-(3-hydroxyazetidin-1-yl)butan-1-one
CID 72896910
N-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-N-methylacetamide
CID 29087580
N-(2,3-dihydro-1H-inden-2-yl)-2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetamide
CID 26412938
1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]butan-1-one
CID 29103258
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 26551169
N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 86286464

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]acetamide?
The IUPAC name of 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]acetamide (CID 72873378) is 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]acetamide.
What is the SMILES notation for 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]acetamide?
The canonical SMILES for 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]acetamide is Cn1ncnc1CCNC(=O)Cn1nnnc1CN1CCc2ccccc2C1.
What is the InChIKey of 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]acetamide?
The InChIKey is PIYTZSKVELAYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N9O/c1-25-16(20-13-21-25)6-8-19-18(28)12-27-17(22-23-24-27)11-26-9-7-14-4-2-3-5-15(14)10-26/h2-5,13H,6-12H2,1H3,(H,19,28).
What are the key properties of 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]acetamide?
2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]acetamide has a molecular weight of 381.44 g/mol, XLogP of -0.28, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]acetamide is sourced from PubChem (CID 72873378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).