(4aS,10bR)-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]isoquinoline

C13H17N — CID 54260071

IUPAC(4aS,10bR)-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]isoquinoline
SMILESc1ccc2c(c1)CC[C@@H]1CNCC[C@@H]21
InChIInChI=1S/C13H17N/c1-2-4-12-10(3-1)5-6-11-9-14-8-7-13(11)12/h1-4,11,13-14H,5-9H2/t11-,13-/m1/s1
InChIKeyRCWKVKJGXQUBGK-DGCLKSJQSA-N
MW187.29 g/mol
LogP2.33
Rot. Bonds

About (4aS,10bR)-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]isoquinoline

(4aS,10bR)-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]isoquinoline (PubChem CID 54260071) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is (4aS,10bR)-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]isoquinoline.

Molecular Properties

Compound Name(4aS,10bR)-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]isoquinoline
PubChem CID54260071
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name(4aS,10bR)-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]isoquinoline
SMILESc1ccc2c(c1)CC[C@@H]1CNCC[C@@H]21
InChIInChI=1S/C13H17N/c1-2-4-12-10(3-1)5-6-11-9-14-8-7-13(11)12/h1-4,11,13-14H,5-9H2/t11-,13-/m1/s1
InChIKeyRCWKVKJGXQUBGK-DGCLKSJQSA-N
XLogP2.33
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 ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4aS,10bR)-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]isoquinoline?
The IUPAC name of (4aS,10bR)-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]isoquinoline (CID 54260071) is (4aS,10bR)-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]isoquinoline.
What is the SMILES notation for (4aS,10bR)-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]isoquinoline?
The canonical SMILES for (4aS,10bR)-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]isoquinoline is c1ccc2c(c1)CC[C@@H]1CNCC[C@@H]21.
What is the InChIKey of (4aS,10bR)-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]isoquinoline?
The InChIKey is RCWKVKJGXQUBGK-DGCLKSJQSA-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/h1-4,11,13-14H,5-9H2/t11-,13-/m1/s1.
What are the key properties of (4aS,10bR)-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]isoquinoline?
(4aS,10bR)-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]isoquinoline has a molecular weight of 187.29 g/mol, XLogP of 2.33, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10bR)-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]isoquinoline is sourced from PubChem (CID 54260071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).