(2S,4aR,10bS)-2-propan-2-yl-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]isoquinoline

C16H23N — CID 71614470

IUPAC(2S,4aR,10bS)-2-propan-2-yl-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]isoquinoline
SMILESCC(C)[C@@H]1C[C@@H]2c3ccccc3CC[C@H]2CN1
InChIInChI=1S/C16H23N/c1-11(2)16-9-15-13(10-17-16)8-7-12-5-3-4-6-14(12)15/h3-6,11,13,15-17H,7-10H2,1-2H3/t13-,15-,16-/m0/s1
InChIKeyAILOQVWZEFUZJX-BPUTZDHNSA-N
MW229.37 g/mol
LogP3.35
Rot. Bonds1

About (2S,4aR,10bS)-2-propan-2-yl-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]isoquinoline

(2S,4aR,10bS)-2-propan-2-yl-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]isoquinoline (PubChem CID 71614470) has the molecular formula C16H23N and a molecular weight of 229.37 g/mol. Its IUPAC name is (2S,4aR,10bS)-2-propan-2-yl-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]isoquinoline.

Molecular Properties

Compound Name(2S,4aR,10bS)-2-propan-2-yl-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]isoquinoline
PubChem CID71614470
Molecular FormulaC16H23N
Molecular Weight229.37 g/mol
Exact Mass229.18
IUPAC Name(2S,4aR,10bS)-2-propan-2-yl-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]isoquinoline
SMILESCC(C)[C@@H]1C[C@@H]2c3ccccc3CC[C@H]2CN1
InChIInChI=1S/C16H23N/c1-11(2)16-9-15-13(10-17-16)8-7-12-5-3-4-6-14(12)15/h3-6,11,13,15-17H,7-10H2,1-2H3/t13-,15-,16-/m0/s1
InChIKeyAILOQVWZEFUZJX-BPUTZDHNSA-N
XLogP3.35
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (2S,4aR,10bS)-2-propan-2-yl-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4aR,10bS)-2-propan-2-yl-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]isoquinoline?
The IUPAC name of (2S,4aR,10bS)-2-propan-2-yl-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]isoquinoline (CID 71614470) is (2S,4aR,10bS)-2-propan-2-yl-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]isoquinoline.
What is the SMILES notation for (2S,4aR,10bS)-2-propan-2-yl-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]isoquinoline?
The canonical SMILES for (2S,4aR,10bS)-2-propan-2-yl-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]isoquinoline is CC(C)[C@@H]1C[C@@H]2c3ccccc3CC[C@H]2CN1.
What is the InChIKey of (2S,4aR,10bS)-2-propan-2-yl-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]isoquinoline?
The InChIKey is AILOQVWZEFUZJX-BPUTZDHNSA-N. The full InChI is InChI=1S/C16H23N/c1-11(2)16-9-15-13(10-17-16)8-7-12-5-3-4-6-14(12)15/h3-6,11,13,15-17H,7-10H2,1-2H3/t13-,15-,16-/m0/s1.
What are the key properties of (2S,4aR,10bS)-2-propan-2-yl-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]isoquinoline?
(2S,4aR,10bS)-2-propan-2-yl-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]isoquinoline has a molecular weight of 229.37 g/mol, XLogP of 3.35, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,10bS)-2-propan-2-yl-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]isoquinoline is sourced from PubChem (CID 71614470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).