(3aR,10aR)-1-methyl-3,3a,4,5,9,10-hexahydro-2H-pyrrolo[2,3-j]isoquinoline

C12H18N2 — CID 70139056

IUPAC(3aR,10aR)-1-methyl-3,3a,4,5,9,10-hexahydro-2H-pyrrolo[2,3-j]isoquinoline
SMILESCN1CC[C@H]2NCC=C3C=CCC[C@@]321
InChIInChI=1S/C12H18N2/c1-14-9-6-11-12(14)7-3-2-4-10(12)5-8-13-11/h2,4-5,11,13H,3,6-9H2,1H3/t11-,12-/m1/s1
InChIKeyHLFKNNJAUQCDHJ-VXGBXAGGSA-N
MW190.29 g/mol
LogP1.31
Rot. Bonds

About (3aR,10aR)-1-methyl-3,3a,4,5,9,10-hexahydro-2H-pyrrolo[2,3-j]isoquinoline

(3aR,10aR)-1-methyl-3,3a,4,5,9,10-hexahydro-2H-pyrrolo[2,3-j]isoquinoline (PubChem CID 70139056) has the molecular formula C12H18N2 and a molecular weight of 190.29 g/mol. Its IUPAC name is (3aR,10aR)-1-methyl-3,3a,4,5,9,10-hexahydro-2H-pyrrolo[2,3-j]isoquinoline.

Molecular Properties

Compound Name(3aR,10aR)-1-methyl-3,3a,4,5,9,10-hexahydro-2H-pyrrolo[2,3-j]isoquinoline
PubChem CID70139056
Molecular FormulaC12H18N2
Molecular Weight190.29 g/mol
Exact Mass190.15
IUPAC Name(3aR,10aR)-1-methyl-3,3a,4,5,9,10-hexahydro-2H-pyrrolo[2,3-j]isoquinoline
SMILESCN1CC[C@H]2NCC=C3C=CCC[C@@]321
InChIInChI=1S/C12H18N2/c1-14-9-6-11-12(14)7-3-2-4-10(12)5-8-13-11/h2,4-5,11,13H,3,6-9H2,1H3/t11-,12-/m1/s1
InChIKeyHLFKNNJAUQCDHJ-VXGBXAGGSA-N
XLogP1.31
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aR,10aR)-1-methyl-3,3a,4,5,9,10-hexahydro-2H-pyrrolo[2,3-j]isoquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,10aR)-1-methyl-3,3a,4,5,9,10-hexahydro-2H-pyrrolo[2,3-j]isoquinoline?
The IUPAC name of (3aR,10aR)-1-methyl-3,3a,4,5,9,10-hexahydro-2H-pyrrolo[2,3-j]isoquinoline (CID 70139056) is (3aR,10aR)-1-methyl-3,3a,4,5,9,10-hexahydro-2H-pyrrolo[2,3-j]isoquinoline.
What is the SMILES notation for (3aR,10aR)-1-methyl-3,3a,4,5,9,10-hexahydro-2H-pyrrolo[2,3-j]isoquinoline?
The canonical SMILES for (3aR,10aR)-1-methyl-3,3a,4,5,9,10-hexahydro-2H-pyrrolo[2,3-j]isoquinoline is CN1CC[C@H]2NCC=C3C=CCC[C@@]321.
What is the InChIKey of (3aR,10aR)-1-methyl-3,3a,4,5,9,10-hexahydro-2H-pyrrolo[2,3-j]isoquinoline?
The InChIKey is HLFKNNJAUQCDHJ-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H18N2/c1-14-9-6-11-12(14)7-3-2-4-10(12)5-8-13-11/h2,4-5,11,13H,3,6-9H2,1H3/t11-,12-/m1/s1.
What are the key properties of (3aR,10aR)-1-methyl-3,3a,4,5,9,10-hexahydro-2H-pyrrolo[2,3-j]isoquinoline?
(3aR,10aR)-1-methyl-3,3a,4,5,9,10-hexahydro-2H-pyrrolo[2,3-j]isoquinoline has a molecular weight of 190.29 g/mol, XLogP of 1.31, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,10aR)-1-methyl-3,3a,4,5,9,10-hexahydro-2H-pyrrolo[2,3-j]isoquinoline is sourced from PubChem (CID 70139056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).