2,3,4,4a,5,6-hexahydro-1H-isoquinolino[2,1-b]isoquinoline

C17H19N — CID 90073204

IUPAC2,3,4,4a,5,6-hexahydro-1H-isoquinolino[2,1-b]isoquinoline
SMILESC1=c2ccccc2=CN2CCC3CCCCC3=C12
InChIInChI=1S/C17H19N/c1-2-7-15-12-18-10-9-13-5-3-4-8-16(13)17(18)11-14(15)6-1/h1-2,6-7,11-13H,3-5,8-10H2
InChIKeySAOSTKFVIBNCIH-UHFFFAOYSA-N
MW237.35 g/mol
LogP2.37
Rot. Bonds

About 2,3,4,4a,5,6-hexahydro-1H-isoquinolino[2,1-b]isoquinoline

2,3,4,4a,5,6-hexahydro-1H-isoquinolino[2,1-b]isoquinoline (PubChem CID 90073204) has the molecular formula C17H19N and a molecular weight of 237.35 g/mol. Its IUPAC name is 2,3,4,4a,5,6-hexahydro-1H-isoquinolino[2,1-b]isoquinoline.

Molecular Properties

Compound Name2,3,4,4a,5,6-hexahydro-1H-isoquinolino[2,1-b]isoquinoline
PubChem CID90073204
Molecular FormulaC17H19N
Molecular Weight237.35 g/mol
Exact Mass237.15
IUPAC Name2,3,4,4a,5,6-hexahydro-1H-isoquinolino[2,1-b]isoquinoline
SMILESC1=c2ccccc2=CN2CCC3CCCCC3=C12
InChIInChI=1S/C17H19N/c1-2-7-15-12-18-10-9-13-5-3-4-8-16(13)17(18)11-14(15)6-1/h1-2,6-7,11-13H,3-5,8-10H2
InChIKeySAOSTKFVIBNCIH-UHFFFAOYSA-N
XLogP2.37
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,5,6-hexahydro-1H-isoquinolino[2,1-b]isoquinoline?
The IUPAC name of 2,3,4,4a,5,6-hexahydro-1H-isoquinolino[2,1-b]isoquinoline (CID 90073204) is 2,3,4,4a,5,6-hexahydro-1H-isoquinolino[2,1-b]isoquinoline.
What is the SMILES notation for 2,3,4,4a,5,6-hexahydro-1H-isoquinolino[2,1-b]isoquinoline?
The canonical SMILES for 2,3,4,4a,5,6-hexahydro-1H-isoquinolino[2,1-b]isoquinoline is C1=c2ccccc2=CN2CCC3CCCCC3=C12.
What is the InChIKey of 2,3,4,4a,5,6-hexahydro-1H-isoquinolino[2,1-b]isoquinoline?
The InChIKey is SAOSTKFVIBNCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N/c1-2-7-15-12-18-10-9-13-5-3-4-8-16(13)17(18)11-14(15)6-1/h1-2,6-7,11-13H,3-5,8-10H2.
What are the key properties of 2,3,4,4a,5,6-hexahydro-1H-isoquinolino[2,1-b]isoquinoline?
2,3,4,4a,5,6-hexahydro-1H-isoquinolino[2,1-b]isoquinoline has a molecular weight of 237.35 g/mol, XLogP of 2.37, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a,5,6-hexahydro-1H-isoquinolino[2,1-b]isoquinoline is sourced from PubChem (CID 90073204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).