(10aR,10bS)-1,2,3,4,6,6a,10a,10b-octahydrobenzo[f]isoquinoline

C13H17N — CID 54344750

IUPAC(10aR,10bS)-1,2,3,4,6,6a,10a,10b-octahydrobenzo[f]isoquinoline
SMILESC1=CC2CC=C3CNCC[C@H]3[C@@H]2C=C1
InChIInChI=1S/C13H17N/c1-2-4-12-10(3-1)5-6-11-9-14-8-7-13(11)12/h1-4,6,10,12-14H,5,7-9H2/t10?,12-,13-/m1/s1
InChIKeyUBMURBSGNZZRRT-SKVSWLLESA-N
MW187.29 g/mol
LogP2.28
Rot. Bonds

About (10aR,10bS)-1,2,3,4,6,6a,10a,10b-octahydrobenzo[f]isoquinoline

(10aR,10bS)-1,2,3,4,6,6a,10a,10b-octahydrobenzo[f]isoquinoline (PubChem CID 54344750) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is (10aR,10bS)-1,2,3,4,6,6a,10a,10b-octahydrobenzo[f]isoquinoline.

Molecular Properties

Compound Name(10aR,10bS)-1,2,3,4,6,6a,10a,10b-octahydrobenzo[f]isoquinoline
PubChem CID54344750
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name(10aR,10bS)-1,2,3,4,6,6a,10a,10b-octahydrobenzo[f]isoquinoline
SMILESC1=CC2CC=C3CNCC[C@H]3[C@@H]2C=C1
InChIInChI=1S/C13H17N/c1-2-4-12-10(3-1)5-6-11-9-14-8-7-13(11)12/h1-4,6,10,12-14H,5,7-9H2/t10?,12-,13-/m1/s1
InChIKeyUBMURBSGNZZRRT-SKVSWLLESA-N
XLogP2.28
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 ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (10aR,10bS)-1,2,3,4,6,6a,10a,10b-octahydrobenzo[f]isoquinoline?
The IUPAC name of (10aR,10bS)-1,2,3,4,6,6a,10a,10b-octahydrobenzo[f]isoquinoline (CID 54344750) is (10aR,10bS)-1,2,3,4,6,6a,10a,10b-octahydrobenzo[f]isoquinoline.
What is the SMILES notation for (10aR,10bS)-1,2,3,4,6,6a,10a,10b-octahydrobenzo[f]isoquinoline?
The canonical SMILES for (10aR,10bS)-1,2,3,4,6,6a,10a,10b-octahydrobenzo[f]isoquinoline is C1=CC2CC=C3CNCC[C@H]3[C@@H]2C=C1.
What is the InChIKey of (10aR,10bS)-1,2,3,4,6,6a,10a,10b-octahydrobenzo[f]isoquinoline?
The InChIKey is UBMURBSGNZZRRT-SKVSWLLESA-N. The full InChI is InChI=1S/C13H17N/c1-2-4-12-10(3-1)5-6-11-9-14-8-7-13(11)12/h1-4,6,10,12-14H,5,7-9H2/t10?,12-,13-/m1/s1.
What are the key properties of (10aR,10bS)-1,2,3,4,6,6a,10a,10b-octahydrobenzo[f]isoquinoline?
(10aR,10bS)-1,2,3,4,6,6a,10a,10b-octahydrobenzo[f]isoquinoline has a molecular weight of 187.29 g/mol, XLogP of 2.28, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (10aR,10bS)-1,2,3,4,6,6a,10a,10b-octahydrobenzo[f]isoquinoline is sourced from PubChem (CID 54344750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).