1,2,3,4,4a,5,6,6a-octahydrobenzo[h]isoquinoline

C13H17N — CID 56633701

IUPAC1,2,3,4,4a,5,6,6a-octahydrobenzo[h]isoquinoline
SMILESC1=CC2=C3CNCCC3CCC2C=C1
InChIInChI=1S/C13H17N/c1-2-4-12-10(3-1)5-6-11-7-8-14-9-13(11)12/h1-4,10-11,14H,5-9H2
InChIKeyOOGVIAOEAQTZIE-UHFFFAOYSA-N
MW187.29 g/mol
LogP2.43
Rot. Bonds

About 1,2,3,4,4a,5,6,6a-octahydrobenzo[h]isoquinoline

1,2,3,4,4a,5,6,6a-octahydrobenzo[h]isoquinoline (PubChem CID 56633701) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is 1,2,3,4,4a,5,6,6a-octahydrobenzo[h]isoquinoline.

Molecular Properties

Compound Name1,2,3,4,4a,5,6,6a-octahydrobenzo[h]isoquinoline
PubChem CID56633701
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name1,2,3,4,4a,5,6,6a-octahydrobenzo[h]isoquinoline
SMILESC1=CC2=C3CNCCC3CCC2C=C1
InChIInChI=1S/C13H17N/c1-2-4-12-10(3-1)5-6-11-7-8-14-9-13(11)12/h1-4,10-11,14H,5-9H2
InChIKeyOOGVIAOEAQTZIE-UHFFFAOYSA-N
XLogP2.43
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5,6,6a-octahydrobenzo[h]isoquinoline?
The IUPAC name of 1,2,3,4,4a,5,6,6a-octahydrobenzo[h]isoquinoline (CID 56633701) is 1,2,3,4,4a,5,6,6a-octahydrobenzo[h]isoquinoline.
What is the SMILES notation for 1,2,3,4,4a,5,6,6a-octahydrobenzo[h]isoquinoline?
The canonical SMILES for 1,2,3,4,4a,5,6,6a-octahydrobenzo[h]isoquinoline is C1=CC2=C3CNCCC3CCC2C=C1.
What is the InChIKey of 1,2,3,4,4a,5,6,6a-octahydrobenzo[h]isoquinoline?
The InChIKey is OOGVIAOEAQTZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N/c1-2-4-12-10(3-1)5-6-11-7-8-14-9-13(11)12/h1-4,10-11,14H,5-9H2.
What are the key properties of 1,2,3,4,4a,5,6,6a-octahydrobenzo[h]isoquinoline?
1,2,3,4,4a,5,6,6a-octahydrobenzo[h]isoquinoline has a molecular weight of 187.29 g/mol, XLogP of 2.43, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5,6,6a-octahydrobenzo[h]isoquinoline is sourced from PubChem (CID 56633701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).