1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]ethanone

C17H28N6O2 — CID 25293095

IUPAC1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]ethanone
SMILESO=C(Cn1nnnc1CN1CCOCC1)N1CC[C@@H]2CCCC[C@H]2C1
InChIInChI=1S/C17H28N6O2/c24-17(22-6-5-14-3-1-2-4-15(14)11-22)13-23-16(18-19-20-23)12-21-7-9-25-10-8-21/h14-15H,1-13H2/t14-,15-/m0/s1
InChIKeyLQMXXUKGPPIQTO-GJZGRUSLSA-N
MW348.45 g/mol
LogP0.54
Rot. Bonds4

About 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]ethanone

1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]ethanone (PubChem CID 25293095) has the molecular formula C17H28N6O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]ethanone
PubChem CID25293095
Molecular FormulaC17H28N6O2
Molecular Weight348.45 g/mol
Exact Mass348.23
IUPAC Name1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]ethanone
SMILESO=C(Cn1nnnc1CN1CCOCC1)N1CC[C@@H]2CCCC[C@H]2C1
InChIInChI=1S/C17H28N6O2/c24-17(22-6-5-14-3-1-2-4-15(14)11-22)13-23-16(18-19-20-23)12-21-7-9-25-10-8-21/h14-15H,1-13H2/t14-,15-/m0/s1
InChIKeyLQMXXUKGPPIQTO-GJZGRUSLSA-N
XLogP0.54
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]ethanone?
The IUPAC name of 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]ethanone (CID 25293095) is 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]ethanone.
What is the SMILES notation for 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]ethanone?
The canonical SMILES for 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]ethanone is O=C(Cn1nnnc1CN1CCOCC1)N1CC[C@@H]2CCCC[C@H]2C1.
What is the InChIKey of 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]ethanone?
The InChIKey is LQMXXUKGPPIQTO-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H28N6O2/c24-17(22-6-5-14-3-1-2-4-15(14)11-22)13-23-16(18-19-20-23)12-21-7-9-25-10-8-21/h14-15H,1-13H2/t14-,15-/m0/s1.
What are the key properties of 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]ethanone?
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]ethanone has a molecular weight of 348.45 g/mol, XLogP of 0.54, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]ethanone is sourced from PubChem (CID 25293095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).