1-(2-azabicyclo[2.2.1]heptan-2-yl)-4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]butan-1-one

C21H28N6O — CID 75100860

IUPAC1-(2-azabicyclo[2.2.1]heptan-2-yl)-4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]butan-1-one
SMILESO=C(CCCn1nnnc1CN1CCc2ccccc2C1)N1CC2CCC1C2
InChIInChI=1S/C21H28N6O/c28-21(26-13-16-7-8-19(26)12-16)6-3-10-27-20(22-23-24-27)15-25-11-9-17-4-1-2-5-18(17)14-25/h1-2,4-5,16,19H,3,6-15H2
InChIKeyDWUBJHLZRKUDKS-UHFFFAOYSA-N
MW380.50 g/mol
LogP2.02
Rot. Bonds6

About 1-(2-azabicyclo[2.2.1]heptan-2-yl)-4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]butan-1-one

1-(2-azabicyclo[2.2.1]heptan-2-yl)-4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]butan-1-one (PubChem CID 75100860) has the molecular formula C21H28N6O and a molecular weight of 380.50 g/mol. Its IUPAC name is 1-(2-azabicyclo[2.2.1]heptan-2-yl)-4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]butan-1-one.

Molecular Properties

Compound Name1-(2-azabicyclo[2.2.1]heptan-2-yl)-4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]butan-1-one
PubChem CID75100860
Molecular FormulaC21H28N6O
Molecular Weight380.50 g/mol
Exact Mass380.23
IUPAC Name1-(2-azabicyclo[2.2.1]heptan-2-yl)-4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]butan-1-one
SMILESO=C(CCCn1nnnc1CN1CCc2ccccc2C1)N1CC2CCC1C2
InChIInChI=1S/C21H28N6O/c28-21(26-13-16-7-8-19(26)12-16)6-3-10-27-20(22-23-24-27)15-25-11-9-17-4-1-2-5-18(17)14-25/h1-2,4-5,16,19H,3,6-15H2
InChIKeyDWUBJHLZRKUDKS-UHFFFAOYSA-N
XLogP2.02
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(2-azabicyclo[2.2.1]heptan-2-yl)-4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]butan-1-one with MolForge

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Related Compounds

4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-1-(3-hydroxyazetidin-1-yl)butan-1-one
CID 72896910
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
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
2-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline
CID 858122
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]-1-[(2R)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]ethanone
CID 97278232
2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 72868747
1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one
CID 45199802
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
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
4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoyl chloride
CID 39255656
N-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-methyl-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide
CID 42591469

Frequently Asked Questions

What is the IUPAC name of 1-(2-azabicyclo[2.2.1]heptan-2-yl)-4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]butan-1-one?
The IUPAC name of 1-(2-azabicyclo[2.2.1]heptan-2-yl)-4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]butan-1-one (CID 75100860) is 1-(2-azabicyclo[2.2.1]heptan-2-yl)-4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]butan-1-one.
What is the SMILES notation for 1-(2-azabicyclo[2.2.1]heptan-2-yl)-4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]butan-1-one?
The canonical SMILES for 1-(2-azabicyclo[2.2.1]heptan-2-yl)-4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]butan-1-one is O=C(CCCn1nnnc1CN1CCc2ccccc2C1)N1CC2CCC1C2.
What is the InChIKey of 1-(2-azabicyclo[2.2.1]heptan-2-yl)-4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]butan-1-one?
The InChIKey is DWUBJHLZRKUDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O/c28-21(26-13-16-7-8-19(26)12-16)6-3-10-27-20(22-23-24-27)15-25-11-9-17-4-1-2-5-18(17)14-25/h1-2,4-5,16,19H,3,6-15H2.
What are the key properties of 1-(2-azabicyclo[2.2.1]heptan-2-yl)-4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]butan-1-one?
1-(2-azabicyclo[2.2.1]heptan-2-yl)-4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]butan-1-one has a molecular weight of 380.50 g/mol, XLogP of 2.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-azabicyclo[2.2.1]heptan-2-yl)-4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]butan-1-one is sourced from PubChem (CID 75100860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).