(3S,4S)-3,4-dimethyl-3,4-dihydro-2H-isoquinolin-1-one

C11H13NO — CID 124583389

IUPAC(3S,4S)-3,4-dimethyl-3,4-dihydro-2H-isoquinolin-1-one
SMILESC[C@@H]1NC(=O)c2ccccc2[C@@H]1C
InChIInChI=1S/C11H13NO/c1-7-8(2)12-11(13)10-6-4-3-5-9(7)10/h3-8H,1-2H3,(H,12,13)/t7-,8+/m1/s1
InChIKeyMWWQHQLDTCWYJN-SFYZADRCSA-N
MW175.23 g/mol
LogP1.92
Rot. Bonds

About (3S,4S)-3,4-dimethyl-3,4-dihydro-2H-isoquinolin-1-one

(3S,4S)-3,4-dimethyl-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 124583389) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is (3S,4S)-3,4-dimethyl-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name(3S,4S)-3,4-dimethyl-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID124583389
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name(3S,4S)-3,4-dimethyl-3,4-dihydro-2H-isoquinolin-1-one
SMILESC[C@@H]1NC(=O)c2ccccc2[C@@H]1C
InChIInChI=1S/C11H13NO/c1-7-8(2)12-11(13)10-6-4-3-5-9(7)10/h3-8H,1-2H3,(H,12,13)/t7-,8+/m1/s1
InChIKeyMWWQHQLDTCWYJN-SFYZADRCSA-N
XLogP1.92
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3,4-dimethyl-3,4-dihydro-2H-isoquinolin-1-one
CID 59874658
3-[(3-oxo-1,2-dihydroisoindol-1-yl)methyl]-2,3-dihydroisoindol-1-one
CID 164673181
3-acetyl-2,3-dihydroisoindol-1-one
CID 58837111
2,7b-dihydro-1aH-oxireno[2,3-c]isoquinolin-3-one
CID 153205873
(3S,4S)-3-methyl-4-phenyl-3,4-dihydro-2H-2-benzazepine-1,5-dione
CID 102510066
3,4-dimethyl-3,4-dihydronaphthalene-1,2-dione
CID 123539501
1,1a,2,7b-tetrahydrocyclopropa[c]isoquinolin-3-one
CID 82274917
3-(hydroxymethyl)-2,3-dihydroisoindol-1-one
CID 119088605
methyl (1S)-3-oxo-1,2-dihydroisoindole-1-carboxylate
CID 97359010
1-amino-1,1a,2,7b-tetrahydrocyclopropa[c]isoquinolin-3-one
CID 151643396
3-cyclopentyl-2,3-dihydroisoindol-1-one
CID 84733844
(3aS,9bR)-2-tert-butyl-4,9b-dihydro-3aH-pyrrolo[3,4-c]isoquinoline-1,3,5-trione
CID 138964072

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3,4-dimethyl-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of (3S,4S)-3,4-dimethyl-3,4-dihydro-2H-isoquinolin-1-one (CID 124583389) is (3S,4S)-3,4-dimethyl-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for (3S,4S)-3,4-dimethyl-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for (3S,4S)-3,4-dimethyl-3,4-dihydro-2H-isoquinolin-1-one is C[C@@H]1NC(=O)c2ccccc2[C@@H]1C.
What is the InChIKey of (3S,4S)-3,4-dimethyl-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is MWWQHQLDTCWYJN-SFYZADRCSA-N. The full InChI is InChI=1S/C11H13NO/c1-7-8(2)12-11(13)10-6-4-3-5-9(7)10/h3-8H,1-2H3,(H,12,13)/t7-,8+/m1/s1.
What are the key properties of (3S,4S)-3,4-dimethyl-3,4-dihydro-2H-isoquinolin-1-one?
(3S,4S)-3,4-dimethyl-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 175.23 g/mol, XLogP of 1.92, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3,4-dimethyl-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 124583389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).