(4aS,10aR)-2,3,4,4a,10,10a-hexahydro-1H-benzo[g]isoquinolin-5-one

C13H15NO — CID 70605169

IUPAC(4aS,10aR)-2,3,4,4a,10,10a-hexahydro-1H-benzo[g]isoquinolin-5-one
SMILESO=C1c2ccccc2C[C@H]2CNCC[C@H]12
InChIInChI=1S/C13H15NO/c15-13-11-4-2-1-3-9(11)7-10-8-14-6-5-12(10)13/h1-4,10,12,14H,5-8H2/t10-,12-/m0/s1
InChIKeyAXTXBCOCAIBUPL-JQWIXIFHSA-N
MW201.27 g/mol
LogP1.65
Rot. Bonds

About (4aS,10aR)-2,3,4,4a,10,10a-hexahydro-1H-benzo[g]isoquinolin-5-one

(4aS,10aR)-2,3,4,4a,10,10a-hexahydro-1H-benzo[g]isoquinolin-5-one (PubChem CID 70605169) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is (4aS,10aR)-2,3,4,4a,10,10a-hexahydro-1H-benzo[g]isoquinolin-5-one.

Molecular Properties

Compound Name(4aS,10aR)-2,3,4,4a,10,10a-hexahydro-1H-benzo[g]isoquinolin-5-one
PubChem CID70605169
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name(4aS,10aR)-2,3,4,4a,10,10a-hexahydro-1H-benzo[g]isoquinolin-5-one
SMILESO=C1c2ccccc2C[C@H]2CNCC[C@H]12
InChIInChI=1S/C13H15NO/c15-13-11-4-2-1-3-9(11)7-10-8-14-6-5-12(10)13/h1-4,10,12,14H,5-8H2/t10-,12-/m0/s1
InChIKeyAXTXBCOCAIBUPL-JQWIXIFHSA-N
XLogP1.65
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,10aR)-2,3,4,4a,10,10a-hexahydro-1H-benzo[g]isoquinolin-5-one?
The IUPAC name of (4aS,10aR)-2,3,4,4a,10,10a-hexahydro-1H-benzo[g]isoquinolin-5-one (CID 70605169) is (4aS,10aR)-2,3,4,4a,10,10a-hexahydro-1H-benzo[g]isoquinolin-5-one.
What is the SMILES notation for (4aS,10aR)-2,3,4,4a,10,10a-hexahydro-1H-benzo[g]isoquinolin-5-one?
The canonical SMILES for (4aS,10aR)-2,3,4,4a,10,10a-hexahydro-1H-benzo[g]isoquinolin-5-one is O=C1c2ccccc2C[C@H]2CNCC[C@H]12.
What is the InChIKey of (4aS,10aR)-2,3,4,4a,10,10a-hexahydro-1H-benzo[g]isoquinolin-5-one?
The InChIKey is AXTXBCOCAIBUPL-JQWIXIFHSA-N. The full InChI is InChI=1S/C13H15NO/c15-13-11-4-2-1-3-9(11)7-10-8-14-6-5-12(10)13/h1-4,10,12,14H,5-8H2/t10-,12-/m0/s1.
What are the key properties of (4aS,10aR)-2,3,4,4a,10,10a-hexahydro-1H-benzo[g]isoquinolin-5-one?
(4aS,10aR)-2,3,4,4a,10,10a-hexahydro-1H-benzo[g]isoquinolin-5-one has a molecular weight of 201.27 g/mol, XLogP of 1.65, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10aR)-2,3,4,4a,10,10a-hexahydro-1H-benzo[g]isoquinolin-5-one is sourced from PubChem (CID 70605169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).