4-[[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

C22H28N2O2 — CID 56703378

IUPAC4-[[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
SMILESO=c1cc(CN2CC[C@@]3(O)CCCC[C@H]3C2)c2cccc3c2n1CCC3
InChIInChI=1S/C22H28N2O2/c25-20-13-17(19-8-3-5-16-6-4-11-24(20)21(16)19)14-23-12-10-22(26)9-2-1-7-18(22)15-23/h3,5,8,13,18,26H,1-2,4,6-7,9-12,14-15H2/t18-,22-/m0/s1
InChIKeyJPOFOCNHBUILMV-AVRDEDQJSA-N
MW352.48 g/mol
LogP3.07
Rot. Bonds2

About 4-[[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

4-[[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (PubChem CID 56703378) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 4-[[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.

Molecular Properties

Compound Name4-[[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
PubChem CID56703378
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name4-[[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
SMILESO=c1cc(CN2CC[C@@]3(O)CCCC[C@H]3C2)c2cccc3c2n1CCC3
InChIInChI=1S/C22H28N2O2/c25-20-13-17(19-8-3-5-16-6-4-11-24(20)21(16)19)14-23-12-10-22(26)9-2-1-7-18(22)15-23/h3,5,8,13,18,26H,1-2,4,6-7,9-12,14-15H2/t18-,22-/m0/s1
InChIKeyJPOFOCNHBUILMV-AVRDEDQJSA-N
XLogP3.07
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The IUPAC name of 4-[[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (CID 56703378) is 4-[[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.
What is the SMILES notation for 4-[[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The canonical SMILES for 4-[[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is O=c1cc(CN2CC[C@@]3(O)CCCC[C@H]3C2)c2cccc3c2n1CCC3.
What is the InChIKey of 4-[[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The InChIKey is JPOFOCNHBUILMV-AVRDEDQJSA-N. The full InChI is InChI=1S/C22H28N2O2/c25-20-13-17(19-8-3-5-16-6-4-11-24(20)21(16)19)14-23-12-10-22(26)9-2-1-7-18(22)15-23/h3,5,8,13,18,26H,1-2,4,6-7,9-12,14-15H2/t18-,22-/m0/s1.
What are the key properties of 4-[[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
4-[[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one has a molecular weight of 352.48 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is sourced from PubChem (CID 56703378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).