1-methyl-4-propan-2-yl-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-one

C13H23NO — CID 170015582

IUPAC1-methyl-4-propan-2-yl-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-one
SMILESCC(C)C1C(=O)NC(C)C2CCCCC21
InChIInChI=1S/C13H23NO/c1-8(2)12-11-7-5-4-6-10(11)9(3)14-13(12)15/h8-12H,4-7H2,1-3H3,(H,14,15)
InChIKeyXPTYBBBYQHPJIE-UHFFFAOYSA-N
MW209.33 g/mol
LogP2.58
Rot. Bonds1

About 1-methyl-4-propan-2-yl-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-one

1-methyl-4-propan-2-yl-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-one (PubChem CID 170015582) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is 1-methyl-4-propan-2-yl-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-one.

Molecular Properties

Compound Name1-methyl-4-propan-2-yl-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-one
PubChem CID170015582
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name1-methyl-4-propan-2-yl-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-one
SMILESCC(C)C1C(=O)NC(C)C2CCCCC21
InChIInChI=1S/C13H23NO/c1-8(2)12-11-7-5-4-6-10(11)9(3)14-13(12)15/h8-12H,4-7H2,1-3H3,(H,14,15)
InChIKeyXPTYBBBYQHPJIE-UHFFFAOYSA-N
XLogP2.58
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 1-methyl-4-propan-2-yl-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-one with MolForge

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Related Compounds

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1,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole
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CID 123217831
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(3S,4R)-3,4-di(propan-2-yl)pyrrolidin-2-one
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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-propan-2-yl-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-one?
The IUPAC name of 1-methyl-4-propan-2-yl-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-one (CID 170015582) is 1-methyl-4-propan-2-yl-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-one.
What is the SMILES notation for 1-methyl-4-propan-2-yl-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-one?
The canonical SMILES for 1-methyl-4-propan-2-yl-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-one is CC(C)C1C(=O)NC(C)C2CCCCC21.
What is the InChIKey of 1-methyl-4-propan-2-yl-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-one?
The InChIKey is XPTYBBBYQHPJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO/c1-8(2)12-11-7-5-4-6-10(11)9(3)14-13(12)15/h8-12H,4-7H2,1-3H3,(H,14,15).
What are the key properties of 1-methyl-4-propan-2-yl-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-one?
1-methyl-4-propan-2-yl-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-one has a molecular weight of 209.33 g/mol, XLogP of 2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-propan-2-yl-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-one is sourced from PubChem (CID 170015582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).