1-methyl-3,3a,4,5,9,10-hexahydro-2H-pyrrolo[2,3-e]isoquinoline

C12H18N2 — CID 175735163

IUPAC1-methyl-3,3a,4,5,9,10-hexahydro-2H-pyrrolo[2,3-e]isoquinoline
SMILESCN1CCC2CCC=C3C=NCCC321
InChIInChI=1S/C12H18N2/c1-14-8-5-10-3-2-4-11-9-13-7-6-12(10,11)14/h4,9-10H,2-3,5-8H2,1H3
InChIKeyMROITJUGEUIAKW-UHFFFAOYSA-N
MW190.29 g/mol
LogP1.87
Rot. Bonds

About 1-methyl-3,3a,4,5,9,10-hexahydro-2H-pyrrolo[2,3-e]isoquinoline

1-methyl-3,3a,4,5,9,10-hexahydro-2H-pyrrolo[2,3-e]isoquinoline (PubChem CID 175735163) has the molecular formula C12H18N2 and a molecular weight of 190.29 g/mol. Its IUPAC name is 1-methyl-3,3a,4,5,9,10-hexahydro-2H-pyrrolo[2,3-e]isoquinoline.

Molecular Properties

Compound Name1-methyl-3,3a,4,5,9,10-hexahydro-2H-pyrrolo[2,3-e]isoquinoline
PubChem CID175735163
Molecular FormulaC12H18N2
Molecular Weight190.29 g/mol
Exact Mass190.15
IUPAC Name1-methyl-3,3a,4,5,9,10-hexahydro-2H-pyrrolo[2,3-e]isoquinoline
SMILESCN1CCC2CCC=C3C=NCCC321
InChIInChI=1S/C12H18N2/c1-14-8-5-10-3-2-4-11-9-13-7-6-12(10,11)14/h4,9-10H,2-3,5-8H2,1H3
InChIKeyMROITJUGEUIAKW-UHFFFAOYSA-N
XLogP1.87
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3,3a,4,5,9,10-hexahydro-2H-pyrrolo[2,3-e]isoquinoline?
The IUPAC name of 1-methyl-3,3a,4,5,9,10-hexahydro-2H-pyrrolo[2,3-e]isoquinoline (CID 175735163) is 1-methyl-3,3a,4,5,9,10-hexahydro-2H-pyrrolo[2,3-e]isoquinoline.
What is the SMILES notation for 1-methyl-3,3a,4,5,9,10-hexahydro-2H-pyrrolo[2,3-e]isoquinoline?
The canonical SMILES for 1-methyl-3,3a,4,5,9,10-hexahydro-2H-pyrrolo[2,3-e]isoquinoline is CN1CCC2CCC=C3C=NCCC321.
What is the InChIKey of 1-methyl-3,3a,4,5,9,10-hexahydro-2H-pyrrolo[2,3-e]isoquinoline?
The InChIKey is MROITJUGEUIAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2/c1-14-8-5-10-3-2-4-11-9-13-7-6-12(10,11)14/h4,9-10H,2-3,5-8H2,1H3.
What are the key properties of 1-methyl-3,3a,4,5,9,10-hexahydro-2H-pyrrolo[2,3-e]isoquinoline?
1-methyl-3,3a,4,5,9,10-hexahydro-2H-pyrrolo[2,3-e]isoquinoline has a molecular weight of 190.29 g/mol, XLogP of 1.87, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3,3a,4,5,9,10-hexahydro-2H-pyrrolo[2,3-e]isoquinoline is sourced from PubChem (CID 175735163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).