6-pentyl-1,2,3,5,6,6a-hexahydropyrrolo[2,1-a]isoquinoline

C17H25N — CID 70359979

IUPAC6-pentyl-1,2,3,5,6,6a-hexahydropyrrolo[2,1-a]isoquinoline
SMILESCCCCCC1CN2CCCC2=C2C=CC=CC21
InChIInChI=1S/C17H25N/c1-2-3-4-8-14-13-18-12-7-11-17(18)16-10-6-5-9-15(14)16/h5-6,9-10,14-15H,2-4,7-8,11-13H2,1H3
InChIKeyYHBAUOADLIKVCZ-UHFFFAOYSA-N
MW243.39 g/mol
LogP4.29
Rot. Bonds4

About 6-pentyl-1,2,3,5,6,6a-hexahydropyrrolo[2,1-a]isoquinoline

6-pentyl-1,2,3,5,6,6a-hexahydropyrrolo[2,1-a]isoquinoline (PubChem CID 70359979) has the molecular formula C17H25N and a molecular weight of 243.39 g/mol. Its IUPAC name is 6-pentyl-1,2,3,5,6,6a-hexahydropyrrolo[2,1-a]isoquinoline.

Molecular Properties

Compound Name6-pentyl-1,2,3,5,6,6a-hexahydropyrrolo[2,1-a]isoquinoline
PubChem CID70359979
Molecular FormulaC17H25N
Molecular Weight243.39 g/mol
Exact Mass243.20
IUPAC Name6-pentyl-1,2,3,5,6,6a-hexahydropyrrolo[2,1-a]isoquinoline
SMILESCCCCCC1CN2CCCC2=C2C=CC=CC21
InChIInChI=1S/C17H25N/c1-2-3-4-8-14-13-18-12-7-11-17(18)16-10-6-5-9-15(14)16/h5-6,9-10,14-15H,2-4,7-8,11-13H2,1H3
InChIKeyYHBAUOADLIKVCZ-UHFFFAOYSA-N
XLogP4.29
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-pentyl-1,2,3,5,6,6a-hexahydropyrrolo[2,1-a]isoquinoline?
The IUPAC name of 6-pentyl-1,2,3,5,6,6a-hexahydropyrrolo[2,1-a]isoquinoline (CID 70359979) is 6-pentyl-1,2,3,5,6,6a-hexahydropyrrolo[2,1-a]isoquinoline.
What is the SMILES notation for 6-pentyl-1,2,3,5,6,6a-hexahydropyrrolo[2,1-a]isoquinoline?
The canonical SMILES for 6-pentyl-1,2,3,5,6,6a-hexahydropyrrolo[2,1-a]isoquinoline is CCCCCC1CN2CCCC2=C2C=CC=CC21.
What is the InChIKey of 6-pentyl-1,2,3,5,6,6a-hexahydropyrrolo[2,1-a]isoquinoline?
The InChIKey is YHBAUOADLIKVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N/c1-2-3-4-8-14-13-18-12-7-11-17(18)16-10-6-5-9-15(14)16/h5-6,9-10,14-15H,2-4,7-8,11-13H2,1H3.
What are the key properties of 6-pentyl-1,2,3,5,6,6a-hexahydropyrrolo[2,1-a]isoquinoline?
6-pentyl-1,2,3,5,6,6a-hexahydropyrrolo[2,1-a]isoquinoline has a molecular weight of 243.39 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pentyl-1,2,3,5,6,6a-hexahydropyrrolo[2,1-a]isoquinoline is sourced from PubChem (CID 70359979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).