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

C12H17NO — CID 10921348

IUPAC(3S,8aR)-2,3,8a-trimethyl-4,6-dihydro-3H-isoquinolin-1-one
SMILESC[C@H]1CC2=CCC=C[C@@]2(C)C(=O)N1C
InChIInChI=1S/C12H17NO/c1-9-8-10-6-4-5-7-12(10,2)11(14)13(9)3/h5-7,9H,4,8H2,1-3H3/t9-,12+/m0/s1
InChIKeyYQJQGBJZVLSVNS-JOYOIKCWSA-N
MW191.27 g/mol
LogP2.13
Rot. Bonds

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

(3S,8aR)-2,3,8a-trimethyl-4,6-dihydro-3H-isoquinolin-1-one (PubChem CID 10921348) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is (3S,8aR)-2,3,8a-trimethyl-4,6-dihydro-3H-isoquinolin-1-one.

Molecular Properties

Compound Name(3S,8aR)-2,3,8a-trimethyl-4,6-dihydro-3H-isoquinolin-1-one
PubChem CID10921348
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name(3S,8aR)-2,3,8a-trimethyl-4,6-dihydro-3H-isoquinolin-1-one
SMILESC[C@H]1CC2=CCC=C[C@@]2(C)C(=O)N1C
InChIInChI=1S/C12H17NO/c1-9-8-10-6-4-5-7-12(10,2)11(14)13(9)3/h5-7,9H,4,8H2,1-3H3/t9-,12+/m0/s1
InChIKeyYQJQGBJZVLSVNS-JOYOIKCWSA-N
XLogP2.13
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,8aR)-2,3,8a-trimethyl-4,6-dihydro-3H-isoquinolin-1-one?
The IUPAC name of (3S,8aR)-2,3,8a-trimethyl-4,6-dihydro-3H-isoquinolin-1-one (CID 10921348) is (3S,8aR)-2,3,8a-trimethyl-4,6-dihydro-3H-isoquinolin-1-one.
What is the SMILES notation for (3S,8aR)-2,3,8a-trimethyl-4,6-dihydro-3H-isoquinolin-1-one?
The canonical SMILES for (3S,8aR)-2,3,8a-trimethyl-4,6-dihydro-3H-isoquinolin-1-one is C[C@H]1CC2=CCC=C[C@@]2(C)C(=O)N1C.
What is the InChIKey of (3S,8aR)-2,3,8a-trimethyl-4,6-dihydro-3H-isoquinolin-1-one?
The InChIKey is YQJQGBJZVLSVNS-JOYOIKCWSA-N. The full InChI is InChI=1S/C12H17NO/c1-9-8-10-6-4-5-7-12(10,2)11(14)13(9)3/h5-7,9H,4,8H2,1-3H3/t9-,12+/m0/s1.
What are the key properties of (3S,8aR)-2,3,8a-trimethyl-4,6-dihydro-3H-isoquinolin-1-one?
(3S,8aR)-2,3,8a-trimethyl-4,6-dihydro-3H-isoquinolin-1-one has a molecular weight of 191.27 g/mol, XLogP of 2.13, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aR)-2,3,8a-trimethyl-4,6-dihydro-3H-isoquinolin-1-one is sourced from PubChem (CID 10921348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).