1,2,2a,3,4,8b-hexahydrocyclobuta[c]isoquinoline

C11H13N — CID 154316828

IUPAC1,2,2a,3,4,8b-hexahydrocyclobuta[c]isoquinoline
SMILESc1ccc2c(c1)CNC1CCC21
InChIInChI=1S/C11H13N/c1-2-4-9-8(3-1)7-12-11-6-5-10(9)11/h1-4,10-12H,5-7H2
InChIKeyZDIKCASAPHQZPA-UHFFFAOYSA-N
MW159.23 g/mol
LogP2.04
Rot. Bonds

About 1,2,2a,3,4,8b-hexahydrocyclobuta[c]isoquinoline

1,2,2a,3,4,8b-hexahydrocyclobuta[c]isoquinoline (PubChem CID 154316828) has the molecular formula C11H13N and a molecular weight of 159.23 g/mol. Its IUPAC name is 1,2,2a,3,4,8b-hexahydrocyclobuta[c]isoquinoline.

Molecular Properties

Compound Name1,2,2a,3,4,8b-hexahydrocyclobuta[c]isoquinoline
PubChem CID154316828
Molecular FormulaC11H13N
Molecular Weight159.23 g/mol
Exact Mass159.10
IUPAC Name1,2,2a,3,4,8b-hexahydrocyclobuta[c]isoquinoline
SMILESc1ccc2c(c1)CNC1CCC21
InChIInChI=1S/C11H13N/c1-2-4-9-8(3-1)7-12-11-6-5-10(9)11/h1-4,10-12H,5-7H2
InChIKeyZDIKCASAPHQZPA-UHFFFAOYSA-N
XLogP2.04
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1aR)-1a,2,3,7b-tetrahydro-1H-cyclopropa[c]isoquinoline
CID 135278031
1-[(1S)-2,3-dihydro-1H-isoindol-1-yl]-2,3-dihydro-1H-isoindole
CID 134966624
(2R)-2-[(1R)-2,3-dihydro-1H-inden-1-yl]pyrrolidine
CID 125041313
2-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine
CID 13350945
(1S)-1-fluoro-2,3-dihydro-1H-isoindole
CID 97110854
2-(1,2,3,4-tetrahydronaphthalen-1-yl)azepane
CID 55111676
(4bR,10bR)-4b,5,6,10b,11,12-hexahydroisoquinolino[4,3-c]quinoline
CID 15939421
(2aS,8bR)-2a,3,4,8b-tetrahydro-1H-azeto[3,2-c]isoquinolin-2-one
CID 139094638
(1R)-1-propan-2-yl-2,3-dihydro-1H-isoindole
CID 158376445
(1R)-1-tert-butyl-2,3-dihydro-1H-isoindole
CID 139332278
(5S)-tricyclo[4.4.0.02,5]deca-1(10),6,8-triene
CID 68882978
1-ethynyl-2,3-dihydro-1H-isoindole
CID 137352991

Frequently Asked Questions

What is the IUPAC name of 1,2,2a,3,4,8b-hexahydrocyclobuta[c]isoquinoline?
The IUPAC name of 1,2,2a,3,4,8b-hexahydrocyclobuta[c]isoquinoline (CID 154316828) is 1,2,2a,3,4,8b-hexahydrocyclobuta[c]isoquinoline.
What is the SMILES notation for 1,2,2a,3,4,8b-hexahydrocyclobuta[c]isoquinoline?
The canonical SMILES for 1,2,2a,3,4,8b-hexahydrocyclobuta[c]isoquinoline is c1ccc2c(c1)CNC1CCC21.
What is the InChIKey of 1,2,2a,3,4,8b-hexahydrocyclobuta[c]isoquinoline?
The InChIKey is ZDIKCASAPHQZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N/c1-2-4-9-8(3-1)7-12-11-6-5-10(9)11/h1-4,10-12H,5-7H2.
What are the key properties of 1,2,2a,3,4,8b-hexahydrocyclobuta[c]isoquinoline?
1,2,2a,3,4,8b-hexahydrocyclobuta[c]isoquinoline has a molecular weight of 159.23 g/mol, XLogP of 2.04, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2a,3,4,8b-hexahydrocyclobuta[c]isoquinoline is sourced from PubChem (CID 154316828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).