(4aS,8aS,9aS,10aR)-10-(2-hydroxyethyl)-2,3,4,5,6,7,8,8a,9,9a-decahydro-1H-acridine-4a,10a-dicarbonitrile

C17H25N3O — CID 910052

IUPAC(4aS,8aS,9aS,10aR)-10-(2-hydroxyethyl)-2,3,4,5,6,7,8,8a,9,9a-decahydro-1H-acridine-4a,10a-dicarbonitrile
SMILESN#C[C@]12CCCC[C@H]1C[C@@H]1CCCC[C@@]1(C#N)N2CCO
InChIInChI=1S/C17H25N3O/c18-12-16-7-3-1-5-14(16)11-15-6-2-4-8-17(15,13-19)20(16)9-10-21/h14-15,21H,1-11H2/t14-,15-,16-,17+/m0/s1
InChIKeyRNEWHZODATUFLG-LUKYLMHMSA-N
MW287.41 g/mol
LogP2.59
Rot. Bonds2

About (4aS,8aS,9aS,10aR)-10-(2-hydroxyethyl)-2,3,4,5,6,7,8,8a,9,9a-decahydro-1H-acridine-4a,10a-dicarbonitrile

(4aS,8aS,9aS,10aR)-10-(2-hydroxyethyl)-2,3,4,5,6,7,8,8a,9,9a-decahydro-1H-acridine-4a,10a-dicarbonitrile (PubChem CID 910052) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is (4aS,8aS,9aS,10aR)-10-(2-hydroxyethyl)-2,3,4,5,6,7,8,8a,9,9a-decahydro-1H-acridine-4a,10a-dicarbonitrile.

Molecular Properties

Compound Name(4aS,8aS,9aS,10aR)-10-(2-hydroxyethyl)-2,3,4,5,6,7,8,8a,9,9a-decahydro-1H-acridine-4a,10a-dicarbonitrile
PubChem CID910052
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name(4aS,8aS,9aS,10aR)-10-(2-hydroxyethyl)-2,3,4,5,6,7,8,8a,9,9a-decahydro-1H-acridine-4a,10a-dicarbonitrile
SMILESN#C[C@]12CCCC[C@H]1C[C@@H]1CCCC[C@@]1(C#N)N2CCO
InChIInChI=1S/C17H25N3O/c18-12-16-7-3-1-5-14(16)11-15-6-2-4-8-17(15,13-19)20(16)9-10-21/h14-15,21H,1-11H2/t14-,15-,16-,17+/m0/s1
InChIKeyRNEWHZODATUFLG-LUKYLMHMSA-N
XLogP2.59
TPSA71.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,8aS,9aS,10aR)-10-(2-hydroxyethyl)-2,3,4,5,6,7,8,8a,9,9a-decahydro-1H-acridine-4a,10a-dicarbonitrile with MolForge

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Related Compounds

(4aS,8aR,9aS,10aR)-10-hydroxy-2,3,4,5,6,7,8,8a,9,9a-decahydro-1H-acridine-4a,10a-dicarbonitrile
CID 910645
(4aR,8aR,9aR,10aS)-10-(pyridin-2-ylmethyl)-2,3,4,5,6,7,8,8a,9,9a-decahydro-1H-acridine-4a,10a-dicarbonitrile
CID 7093422
(3aS,7aS)-1-methyl-2-oxo-3,3a,4,5,6,7-hexahydroindole-7a-carbonitrile
CID 10954089
1-acetyl-2,3,4,4a,5,6,7,8-octahydroquinoline-8a-carbonitrile
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1-cyclopentylcyclopentane-1-carbonitrile
CID 130513545
1-[2-(2-hydroxyethyl)piperidine-1-carbonyl]cyclobutane-1-carbonitrile
CID 80598710
(4R,4aS,8aR)-4-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonitrile
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2-(1-cyclohexylcyclohexyl)ethanol
CID 174399046
2-fluoro-1-morpholin-4-ylcyclohexane-1-carbonitrile
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1-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]cycloheptane-1-carbonitrile
CID 114011856
(3aS)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol
CID 102059632
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CID 90087639

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS,9aS,10aR)-10-(2-hydroxyethyl)-2,3,4,5,6,7,8,8a,9,9a-decahydro-1H-acridine-4a,10a-dicarbonitrile?
The IUPAC name of (4aS,8aS,9aS,10aR)-10-(2-hydroxyethyl)-2,3,4,5,6,7,8,8a,9,9a-decahydro-1H-acridine-4a,10a-dicarbonitrile (CID 910052) is (4aS,8aS,9aS,10aR)-10-(2-hydroxyethyl)-2,3,4,5,6,7,8,8a,9,9a-decahydro-1H-acridine-4a,10a-dicarbonitrile.
What is the SMILES notation for (4aS,8aS,9aS,10aR)-10-(2-hydroxyethyl)-2,3,4,5,6,7,8,8a,9,9a-decahydro-1H-acridine-4a,10a-dicarbonitrile?
The canonical SMILES for (4aS,8aS,9aS,10aR)-10-(2-hydroxyethyl)-2,3,4,5,6,7,8,8a,9,9a-decahydro-1H-acridine-4a,10a-dicarbonitrile is N#C[C@]12CCCC[C@H]1C[C@@H]1CCCC[C@@]1(C#N)N2CCO.
What is the InChIKey of (4aS,8aS,9aS,10aR)-10-(2-hydroxyethyl)-2,3,4,5,6,7,8,8a,9,9a-decahydro-1H-acridine-4a,10a-dicarbonitrile?
The InChIKey is RNEWHZODATUFLG-LUKYLMHMSA-N. The full InChI is InChI=1S/C17H25N3O/c18-12-16-7-3-1-5-14(16)11-15-6-2-4-8-17(15,13-19)20(16)9-10-21/h14-15,21H,1-11H2/t14-,15-,16-,17+/m0/s1.
What are the key properties of (4aS,8aS,9aS,10aR)-10-(2-hydroxyethyl)-2,3,4,5,6,7,8,8a,9,9a-decahydro-1H-acridine-4a,10a-dicarbonitrile?
(4aS,8aS,9aS,10aR)-10-(2-hydroxyethyl)-2,3,4,5,6,7,8,8a,9,9a-decahydro-1H-acridine-4a,10a-dicarbonitrile has a molecular weight of 287.41 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS,9aS,10aR)-10-(2-hydroxyethyl)-2,3,4,5,6,7,8,8a,9,9a-decahydro-1H-acridine-4a,10a-dicarbonitrile is sourced from PubChem (CID 910052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).