(3aR,9bS)-8-ethyl-6-methyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride

C14H19ClN2O — CID 11579852

IUPAC(3aR,9bS)-8-ethyl-6-methyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride
SMILESCCc1cc(C)c2c(c1)[C@H]1CNC[C@@H]1NC2=O.Cl
InChIInChI=1S/C14H18N2O.ClH/c1-3-9-4-8(2)13-10(5-9)11-6-15-7-12(11)16-14(13)17;/h4-5,11-12,15H,3,6-7H2,1-2H3,(H,16,17);1H/t11-,12+;/m1./s1
InChIKeyOYVMLFPEBRBZAD-LYCTWNKOSA-N
MW266.77 g/mol
LogP1.78
Rot. Bonds1

About (3aR,9bS)-8-ethyl-6-methyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride

(3aR,9bS)-8-ethyl-6-methyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride (PubChem CID 11579852) has the molecular formula C14H19ClN2O and a molecular weight of 266.77 g/mol. Its IUPAC name is (3aR,9bS)-8-ethyl-6-methyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride.

Molecular Properties

Compound Name(3aR,9bS)-8-ethyl-6-methyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride
PubChem CID11579852
Molecular FormulaC14H19ClN2O
Molecular Weight266.77 g/mol
Exact Mass266.12
IUPAC Name(3aR,9bS)-8-ethyl-6-methyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride
SMILESCCc1cc(C)c2c(c1)[C@H]1CNC[C@@H]1NC2=O.Cl
InChIInChI=1S/C14H18N2O.ClH/c1-3-9-4-8(2)13-10(5-9)11-6-15-7-12(11)16-14(13)17;/h4-5,11-12,15H,3,6-7H2,1-2H3,(H,16,17);1H/t11-,12+;/m1./s1
InChIKeyOYVMLFPEBRBZAD-LYCTWNKOSA-N
XLogP1.78
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.77
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(S)-N-isobutyl-N-(pyrrolidin-3-yl)-2-naphthamide
CID 11220185
(R)-N-isobutyl-N-(pyrrolidin-3-yl)-2-naphthamide
CID 11323940
3-Oxo-2-Piperidin-4-Yl-2,3-Dihydro-1h-Isoindole-4-Carboxamide
CID 24937836
(3aR,9bS)-6-(Trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5(9bH)-one hydrochloride
CID 11694999
N-ethyl-4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]benzamide
CID 25216680
N-methyl-4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]benzamide
CID 25216683
(3R)-3-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3,7-dicarboxamide
CID 134355432
7-Methyl-1,2,3,4-tetrahydroisoquinolin-1-one
CID 15507355
2-(Pyrrolidine-3-carbonyl)-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one
CID 24771959
(11aR)-8-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one
CID 11151653
(R)-9-propyl-1,3,4,10b-tetrahydro-7-trifluoromethylpyrazino-[2,1-a]isoindol-6(2H)-one
CID 11163458
(11R,11aR)-11-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one
CID 11171955

Frequently Asked Questions

What is the IUPAC name of (3aR,9bS)-8-ethyl-6-methyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride?
The IUPAC name of (3aR,9bS)-8-ethyl-6-methyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride (CID 11579852) is (3aR,9bS)-8-ethyl-6-methyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride.
What is the SMILES notation for (3aR,9bS)-8-ethyl-6-methyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride?
The canonical SMILES for (3aR,9bS)-8-ethyl-6-methyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride is CCc1cc(C)c2c(c1)[C@H]1CNC[C@@H]1NC2=O.Cl.
What is the InChIKey of (3aR,9bS)-8-ethyl-6-methyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride?
The InChIKey is OYVMLFPEBRBZAD-LYCTWNKOSA-N. The full InChI is InChI=1S/C14H18N2O.ClH/c1-3-9-4-8(2)13-10(5-9)11-6-15-7-12(11)16-14(13)17;/h4-5,11-12,15H,3,6-7H2,1-2H3,(H,16,17);1H/t11-,12+;/m1./s1.
What are the key properties of (3aR,9bS)-8-ethyl-6-methyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride?
(3aR,9bS)-8-ethyl-6-methyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride has a molecular weight of 266.77 g/mol, XLogP of 1.78, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bS)-8-ethyl-6-methyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride is sourced from PubChem (CID 11579852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).