(4aR,8aS)-2-acetyl-8-methyl-1,3,4,4a,5,6,8,8a-octahydroisoquinolin-7-one

C12H19NO2 — CID 155930527

IUPAC(4aR,8aS)-2-acetyl-8-methyl-1,3,4,4a,5,6,8,8a-octahydroisoquinolin-7-one
SMILESCC(=O)N1CC[C@H]2CCC(=O)C(C)[C@H]2C1
InChIInChI=1S/C12H19NO2/c1-8-11-7-13(9(2)14)6-5-10(11)3-4-12(8)15/h8,10-11H,3-7H2,1-2H3/t8?,10-,11-/m1/s1
InChIKeyCMCWHDBQGTYCHC-GUJYYOPSSA-N
MW209.29 g/mol
LogP1.47
Rot. Bonds

About (4aR,8aS)-2-acetyl-8-methyl-1,3,4,4a,5,6,8,8a-octahydroisoquinolin-7-one

(4aR,8aS)-2-acetyl-8-methyl-1,3,4,4a,5,6,8,8a-octahydroisoquinolin-7-one (PubChem CID 155930527) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is (4aR,8aS)-2-acetyl-8-methyl-1,3,4,4a,5,6,8,8a-octahydroisoquinolin-7-one.

Molecular Properties

Compound Name(4aR,8aS)-2-acetyl-8-methyl-1,3,4,4a,5,6,8,8a-octahydroisoquinolin-7-one
PubChem CID155930527
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name(4aR,8aS)-2-acetyl-8-methyl-1,3,4,4a,5,6,8,8a-octahydroisoquinolin-7-one
SMILESCC(=O)N1CC[C@H]2CCC(=O)C(C)[C@H]2C1
InChIInChI=1S/C12H19NO2/c1-8-11-7-13(9(2)14)6-5-10(11)3-4-12(8)15/h8,10-11H,3-7H2,1-2H3/t8?,10-,11-/m1/s1
InChIKeyCMCWHDBQGTYCHC-GUJYYOPSSA-N
XLogP1.47
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-2-acetyl-8-methyl-1,3,4,4a,5,6,8,8a-octahydroisoquinolin-7-one?
The IUPAC name of (4aR,8aS)-2-acetyl-8-methyl-1,3,4,4a,5,6,8,8a-octahydroisoquinolin-7-one (CID 155930527) is (4aR,8aS)-2-acetyl-8-methyl-1,3,4,4a,5,6,8,8a-octahydroisoquinolin-7-one.
What is the SMILES notation for (4aR,8aS)-2-acetyl-8-methyl-1,3,4,4a,5,6,8,8a-octahydroisoquinolin-7-one?
The canonical SMILES for (4aR,8aS)-2-acetyl-8-methyl-1,3,4,4a,5,6,8,8a-octahydroisoquinolin-7-one is CC(=O)N1CC[C@H]2CCC(=O)C(C)[C@H]2C1.
What is the InChIKey of (4aR,8aS)-2-acetyl-8-methyl-1,3,4,4a,5,6,8,8a-octahydroisoquinolin-7-one?
The InChIKey is CMCWHDBQGTYCHC-GUJYYOPSSA-N. The full InChI is InChI=1S/C12H19NO2/c1-8-11-7-13(9(2)14)6-5-10(11)3-4-12(8)15/h8,10-11H,3-7H2,1-2H3/t8?,10-,11-/m1/s1.
What are the key properties of (4aR,8aS)-2-acetyl-8-methyl-1,3,4,4a,5,6,8,8a-octahydroisoquinolin-7-one?
(4aR,8aS)-2-acetyl-8-methyl-1,3,4,4a,5,6,8,8a-octahydroisoquinolin-7-one has a molecular weight of 209.29 g/mol, XLogP of 1.47, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-2-acetyl-8-methyl-1,3,4,4a,5,6,8,8a-octahydroisoquinolin-7-one is sourced from PubChem (CID 155930527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).