(4aR,10bR)-10b-propyl-2,3,4,4a,5,6-hexahydro-1H-benzo[f]isoquinolin-9-ol

C16H23NO — CID 70512173

IUPAC(4aR,10bR)-10b-propyl-2,3,4,4a,5,6-hexahydro-1H-benzo[f]isoquinolin-9-ol
SMILESCCC[C@@]12CCNC[C@@H]1CCc1ccc(O)cc12
InChIInChI=1S/C16H23NO/c1-2-7-16-8-9-17-11-13(16)5-3-12-4-6-14(18)10-15(12)16/h4,6,10,13,17-18H,2-3,5,7-9,11H2,1H3/t13-,16+/m0/s1
InChIKeyDKFZSSZEDQFROU-XJKSGUPXSA-N
MW245.37 g/mol
LogP2.99
Rot. Bonds2

About (4aR,10bR)-10b-propyl-2,3,4,4a,5,6-hexahydro-1H-benzo[f]isoquinolin-9-ol

(4aR,10bR)-10b-propyl-2,3,4,4a,5,6-hexahydro-1H-benzo[f]isoquinolin-9-ol (PubChem CID 70512173) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is (4aR,10bR)-10b-propyl-2,3,4,4a,5,6-hexahydro-1H-benzo[f]isoquinolin-9-ol.

Molecular Properties

Compound Name(4aR,10bR)-10b-propyl-2,3,4,4a,5,6-hexahydro-1H-benzo[f]isoquinolin-9-ol
PubChem CID70512173
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name(4aR,10bR)-10b-propyl-2,3,4,4a,5,6-hexahydro-1H-benzo[f]isoquinolin-9-ol
SMILESCCC[C@@]12CCNC[C@@H]1CCc1ccc(O)cc12
InChIInChI=1S/C16H23NO/c1-2-7-16-8-9-17-11-13(16)5-3-12-4-6-14(18)10-15(12)16/h4,6,10,13,17-18H,2-3,5,7-9,11H2,1H3/t13-,16+/m0/s1
InChIKeyDKFZSSZEDQFROU-XJKSGUPXSA-N
XLogP2.99
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (4aR,10bR)-10b-propyl-2,3,4,4a,5,6-hexahydro-1H-benzo[f]isoquinolin-9-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,10bR)-10b-propyl-2,3,4,4a,5,6-hexahydro-1H-benzo[f]isoquinolin-9-ol?
The IUPAC name of (4aR,10bR)-10b-propyl-2,3,4,4a,5,6-hexahydro-1H-benzo[f]isoquinolin-9-ol (CID 70512173) is (4aR,10bR)-10b-propyl-2,3,4,4a,5,6-hexahydro-1H-benzo[f]isoquinolin-9-ol.
What is the SMILES notation for (4aR,10bR)-10b-propyl-2,3,4,4a,5,6-hexahydro-1H-benzo[f]isoquinolin-9-ol?
The canonical SMILES for (4aR,10bR)-10b-propyl-2,3,4,4a,5,6-hexahydro-1H-benzo[f]isoquinolin-9-ol is CCC[C@@]12CCNC[C@@H]1CCc1ccc(O)cc12.
What is the InChIKey of (4aR,10bR)-10b-propyl-2,3,4,4a,5,6-hexahydro-1H-benzo[f]isoquinolin-9-ol?
The InChIKey is DKFZSSZEDQFROU-XJKSGUPXSA-N. The full InChI is InChI=1S/C16H23NO/c1-2-7-16-8-9-17-11-13(16)5-3-12-4-6-14(18)10-15(12)16/h4,6,10,13,17-18H,2-3,5,7-9,11H2,1H3/t13-,16+/m0/s1.
What are the key properties of (4aR,10bR)-10b-propyl-2,3,4,4a,5,6-hexahydro-1H-benzo[f]isoquinolin-9-ol?
(4aR,10bR)-10b-propyl-2,3,4,4a,5,6-hexahydro-1H-benzo[f]isoquinolin-9-ol has a molecular weight of 245.37 g/mol, XLogP of 2.99, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10bR)-10b-propyl-2,3,4,4a,5,6-hexahydro-1H-benzo[f]isoquinolin-9-ol is sourced from PubChem (CID 70512173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).