2-[(2S,4aR,10bR)-7-hydroxy-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-2-yl]acetonitrile

C18H24N2O — CID 14488758

IUPAC2-[(2S,4aR,10bR)-7-hydroxy-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-2-yl]acetonitrile
SMILESCCCN1C[C@H](CC#N)C[C@@H]2c3cccc(O)c3CC[C@H]21
InChIInChI=1S/C18H24N2O/c1-2-10-20-12-13(8-9-19)11-16-14-4-3-5-18(21)15(14)6-7-17(16)20/h3-5,13,16-17,21H,2,6-8,10-12H2,1H3/t13-,16-,17-/m1/s1
InChIKeyVNNRJJRWTQEDPL-KBRIMQKVSA-N
MW284.40 g/mol
LogP3.44
Rot. Bonds3

About 2-[(2S,4aR,10bR)-7-hydroxy-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-2-yl]acetonitrile

2-[(2S,4aR,10bR)-7-hydroxy-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-2-yl]acetonitrile (PubChem CID 14488758) has the molecular formula C18H24N2O and a molecular weight of 284.40 g/mol. Its IUPAC name is 2-[(2S,4aR,10bR)-7-hydroxy-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S,4aR,10bR)-7-hydroxy-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-2-yl]acetonitrile
PubChem CID14488758
Molecular FormulaC18H24N2O
Molecular Weight284.40 g/mol
Exact Mass284.19
IUPAC Name2-[(2S,4aR,10bR)-7-hydroxy-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-2-yl]acetonitrile
SMILESCCCN1C[C@H](CC#N)C[C@@H]2c3cccc(O)c3CC[C@H]21
InChIInChI=1S/C18H24N2O/c1-2-10-20-12-13(8-9-19)11-16-14-4-3-5-18(21)15(14)6-7-17(16)20/h3-5,13,16-17,21H,2,6-8,10-12H2,1H3/t13-,16-,17-/m1/s1
InChIKeyVNNRJJRWTQEDPL-KBRIMQKVSA-N
XLogP3.44
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4aR,10bR)-7-hydroxy-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S,4aR,10bR)-7-hydroxy-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-2-yl]acetonitrile (CID 14488758) is 2-[(2S,4aR,10bR)-7-hydroxy-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S,4aR,10bR)-7-hydroxy-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S,4aR,10bR)-7-hydroxy-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-2-yl]acetonitrile is CCCN1C[C@H](CC#N)C[C@@H]2c3cccc(O)c3CC[C@H]21.
What is the InChIKey of 2-[(2S,4aR,10bR)-7-hydroxy-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-2-yl]acetonitrile?
The InChIKey is VNNRJJRWTQEDPL-KBRIMQKVSA-N. The full InChI is InChI=1S/C18H24N2O/c1-2-10-20-12-13(8-9-19)11-16-14-4-3-5-18(21)15(14)6-7-17(16)20/h3-5,13,16-17,21H,2,6-8,10-12H2,1H3/t13-,16-,17-/m1/s1.
What are the key properties of 2-[(2S,4aR,10bR)-7-hydroxy-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-2-yl]acetonitrile?
2-[(2S,4aR,10bR)-7-hydroxy-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-2-yl]acetonitrile has a molecular weight of 284.40 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4aR,10bR)-7-hydroxy-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-2-yl]acetonitrile is sourced from PubChem (CID 14488758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).