(3S,8aR)-2,3-dimethyl-8a-prop-2-enyl-4,6-dihydro-3H-isoquinolin-1-one

C14H19NO — CID 15831395

IUPAC(3S,8aR)-2,3-dimethyl-8a-prop-2-enyl-4,6-dihydro-3H-isoquinolin-1-one
SMILESC=CC[C@@]12C=CCC=C1C[C@H](C)N(C)C2=O
InChIInChI=1S/C14H19NO/c1-4-8-14-9-6-5-7-12(14)10-11(2)15(3)13(14)16/h4,6-7,9,11H,1,5,8,10H2,2-3H3/t11-,14+/m0/s1
InChIKeyUPALLLSGXSYXJK-SMDDNHRTSA-N
MW217.31 g/mol
LogP2.69
Rot. Bonds2

About (3S,8aR)-2,3-dimethyl-8a-prop-2-enyl-4,6-dihydro-3H-isoquinolin-1-one

(3S,8aR)-2,3-dimethyl-8a-prop-2-enyl-4,6-dihydro-3H-isoquinolin-1-one (PubChem CID 15831395) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is (3S,8aR)-2,3-dimethyl-8a-prop-2-enyl-4,6-dihydro-3H-isoquinolin-1-one.

Molecular Properties

Compound Name(3S,8aR)-2,3-dimethyl-8a-prop-2-enyl-4,6-dihydro-3H-isoquinolin-1-one
PubChem CID15831395
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name(3S,8aR)-2,3-dimethyl-8a-prop-2-enyl-4,6-dihydro-3H-isoquinolin-1-one
SMILESC=CC[C@@]12C=CCC=C1C[C@H](C)N(C)C2=O
InChIInChI=1S/C14H19NO/c1-4-8-14-9-6-5-7-12(14)10-11(2)15(3)13(14)16/h4,6-7,9,11H,1,5,8,10H2,2-3H3/t11-,14+/m0/s1
InChIKeyUPALLLSGXSYXJK-SMDDNHRTSA-N
XLogP2.69
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,8aR)-2,3-dimethyl-8a-prop-2-enyl-4,6-dihydro-3H-isoquinolin-1-one with MolForge

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Related Compounds

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1,2,3,6,8,9,10,11,11a,11b-Decahydrobenzo[a]quinolizin-4-one
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(3S,8aR)-2,3,8a-trimethyl-4,6-dihydro-3H-isoquinolin-1-one
CID 10921348
2-Methyl-2-azaspiro[5.5]undec-8-en-1-one
CID 71421676
7-Methyl-7-azaspiro[4.5]dec-2-en-6-one
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5Zqf38zdc8
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Frequently Asked Questions

What is the IUPAC name of (3S,8aR)-2,3-dimethyl-8a-prop-2-enyl-4,6-dihydro-3H-isoquinolin-1-one?
The IUPAC name of (3S,8aR)-2,3-dimethyl-8a-prop-2-enyl-4,6-dihydro-3H-isoquinolin-1-one (CID 15831395) is (3S,8aR)-2,3-dimethyl-8a-prop-2-enyl-4,6-dihydro-3H-isoquinolin-1-one.
What is the SMILES notation for (3S,8aR)-2,3-dimethyl-8a-prop-2-enyl-4,6-dihydro-3H-isoquinolin-1-one?
The canonical SMILES for (3S,8aR)-2,3-dimethyl-8a-prop-2-enyl-4,6-dihydro-3H-isoquinolin-1-one is C=CC[C@@]12C=CCC=C1C[C@H](C)N(C)C2=O.
What is the InChIKey of (3S,8aR)-2,3-dimethyl-8a-prop-2-enyl-4,6-dihydro-3H-isoquinolin-1-one?
The InChIKey is UPALLLSGXSYXJK-SMDDNHRTSA-N. The full InChI is InChI=1S/C14H19NO/c1-4-8-14-9-6-5-7-12(14)10-11(2)15(3)13(14)16/h4,6-7,9,11H,1,5,8,10H2,2-3H3/t11-,14+/m0/s1.
What are the key properties of (3S,8aR)-2,3-dimethyl-8a-prop-2-enyl-4,6-dihydro-3H-isoquinolin-1-one?
(3S,8aR)-2,3-dimethyl-8a-prop-2-enyl-4,6-dihydro-3H-isoquinolin-1-one has a molecular weight of 217.31 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aR)-2,3-dimethyl-8a-prop-2-enyl-4,6-dihydro-3H-isoquinolin-1-one is sourced from PubChem (CID 15831395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).