(3S,4S,10bR)-3-methyl-4-oxido-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-4-ium

C13H17NO — CID 11820207

IUPAC(3S,4S,10bR)-3-methyl-4-oxido-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-4-ium
SMILESC[C@H]1CC[C@@H]2c3ccccc3CC[N@@+]21[O-]
InChIInChI=1S/C13H17NO/c1-10-6-7-13-12-5-3-2-4-11(12)8-9-14(10,13)15/h2-5,10,13H,6-9H2,1H3/t10-,13+,14-/m0/s1
InChIKeyKSVFCXTYQRVSTH-GDLCADMTSA-N
MW203.29 g/mol
LogP2.78
Rot. Bonds

About (3S,4S,10bR)-3-methyl-4-oxido-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-4-ium

(3S,4S,10bR)-3-methyl-4-oxido-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-4-ium (PubChem CID 11820207) has the molecular formula C13H17NO and a molecular weight of 203.29 g/mol. Its IUPAC name is (3S,4S,10bR)-3-methyl-4-oxido-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-4-ium.

Molecular Properties

Compound Name(3S,4S,10bR)-3-methyl-4-oxido-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-4-ium
PubChem CID11820207
Molecular FormulaC13H17NO
Molecular Weight203.29 g/mol
Exact Mass203.13
IUPAC Name(3S,4S,10bR)-3-methyl-4-oxido-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-4-ium
SMILESC[C@H]1CC[C@@H]2c3ccccc3CC[N@@+]21[O-]
InChIInChI=1S/C13H17NO/c1-10-6-7-13-12-5-3-2-4-11(12)8-9-14(10,13)15/h2-5,10,13H,6-9H2,1H3/t10-,13+,14-/m0/s1
InChIKeyKSVFCXTYQRVSTH-GDLCADMTSA-N
XLogP2.78
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (3S,4S,10bR)-3-methyl-4-oxido-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-4-ium with MolForge

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Related Compounds

2-Methyl-1,2,3,4-tetrahydroisoquinoline
CID 15362
1-Benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline
CID 440630
Mcn 4612
CID 135949
6-Phenyl-1,2,3,5,6,10b-hexahydro-pyrrolo[2,1-a]isoquinoline
CID 13202963
1,16-Dimethyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene
CID 12477260
(6S,10bR)-9-fluoro-6-(4-fluorophenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide
CID 13903143
(10bS)-6-phenyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrochloride
CID 45263057
2-(1-Methyl-2-phenylethyl)isoindoline
CID 6618797
1,2,3,4-Tetrahydro-2-methyl-1-phenylisoquinoline
CID 251645
2,3-Dimethyl-1,2,3,4-tetrahydroisoquinoline
CID 411452
1,2,3,5,6,10b-Hexahydropyrrolo[2,1-a]isoquinoline
CID 12272373
5H-Dibenzo(a,d)cyclohepten-5,10-imine, 10,11-dihydro-12-methyl-, (+-)-
CID 3039379

Frequently Asked Questions

What is the IUPAC name of (3S,4S,10bR)-3-methyl-4-oxido-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-4-ium?
The IUPAC name of (3S,4S,10bR)-3-methyl-4-oxido-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-4-ium (CID 11820207) is (3S,4S,10bR)-3-methyl-4-oxido-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-4-ium.
What is the SMILES notation for (3S,4S,10bR)-3-methyl-4-oxido-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-4-ium?
The canonical SMILES for (3S,4S,10bR)-3-methyl-4-oxido-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-4-ium is C[C@H]1CC[C@@H]2c3ccccc3CC[N@@+]21[O-].
What is the InChIKey of (3S,4S,10bR)-3-methyl-4-oxido-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-4-ium?
The InChIKey is KSVFCXTYQRVSTH-GDLCADMTSA-N. The full InChI is InChI=1S/C13H17NO/c1-10-6-7-13-12-5-3-2-4-11(12)8-9-14(10,13)15/h2-5,10,13H,6-9H2,1H3/t10-,13+,14-/m0/s1.
What are the key properties of (3S,4S,10bR)-3-methyl-4-oxido-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-4-ium?
(3S,4S,10bR)-3-methyl-4-oxido-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-4-ium has a molecular weight of 203.29 g/mol, XLogP of 2.78, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,10bR)-3-methyl-4-oxido-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-4-ium is sourced from PubChem (CID 11820207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).