(4aS,8aS,9aR,10aR)-10-benzyl-1,2,3,4,5,6,7,8,8a,9,9a,10-dodecahydroacridin-10-ium-4a,10a-dicarbonitrile

C22H28N3+ — CID 6577417

IUPAC(4aS,8aS,9aR,10aR)-10-benzyl-1,2,3,4,5,6,7,8,8a,9,9a,10-dodecahydroacridin-10-ium-4a,10a-dicarbonitrile
SMILESN#C[C@]12CCCC[C@@H]1C[C@@H]1CCCC[C@@]1(C#N)[NH+]2Cc1ccccc1
InChIInChI=1S/C22H27N3/c23-16-21-12-6-4-10-19(21)14-20-11-5-7-13-22(20,17-24)25(21)15-18-8-2-1-3-9-18/h1-3,8-9,19-20H,4-7,10-15H2/p+1/t19-,20+,21-,22+
InChIKeyKSGQIHXSWTTXSZ-COPRSSIGSA-O
MW334.49 g/mol
LogP3.38
Rot. Bonds2

About (4aS,8aS,9aR,10aR)-10-benzyl-1,2,3,4,5,6,7,8,8a,9,9a,10-dodecahydroacridin-10-ium-4a,10a-dicarbonitrile

(4aS,8aS,9aR,10aR)-10-benzyl-1,2,3,4,5,6,7,8,8a,9,9a,10-dodecahydroacridin-10-ium-4a,10a-dicarbonitrile (PubChem CID 6577417) has the molecular formula C22H28N3+ and a molecular weight of 334.49 g/mol. Its IUPAC name is (4aS,8aS,9aR,10aR)-10-benzyl-1,2,3,4,5,6,7,8,8a,9,9a,10-dodecahydroacridin-10-ium-4a,10a-dicarbonitrile.

Molecular Properties

Compound Name(4aS,8aS,9aR,10aR)-10-benzyl-1,2,3,4,5,6,7,8,8a,9,9a,10-dodecahydroacridin-10-ium-4a,10a-dicarbonitrile
PubChem CID6577417
Molecular FormulaC22H28N3+
Molecular Weight334.49 g/mol
Exact Mass334.23
IUPAC Name(4aS,8aS,9aR,10aR)-10-benzyl-1,2,3,4,5,6,7,8,8a,9,9a,10-dodecahydroacridin-10-ium-4a,10a-dicarbonitrile
SMILESN#C[C@]12CCCC[C@@H]1C[C@@H]1CCCC[C@@]1(C#N)[NH+]2Cc1ccccc1
InChIInChI=1S/C22H27N3/c23-16-21-12-6-4-10-19(21)14-20-11-5-7-13-22(20,17-24)25(21)15-18-8-2-1-3-9-18/h1-3,8-9,19-20H,4-7,10-15H2/p+1/t19-,20+,21-,22+
InChIKeyKSGQIHXSWTTXSZ-COPRSSIGSA-O
XLogP3.38
TPSA52.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aS,8aS,9aR,10aR)-10-benzyl-1,2,3,4,5,6,7,8,8a,9,9a,10-dodecahydroacridin-10-ium-4a,10a-dicarbonitrile with MolForge

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Related Compounds

(4aR,8aR,9aR,10aS)-9-methyl-10-[[2-(trifluoromethyl)phenyl]methyl]-1,2,3,4,5,6,7,8,8a,9,9a,10-dodecahydroacridin-10-ium-4a,10a-dicarbonitrile
CID 11899305
trans-(1S,3R)-1-benzyl-3-methyl-2-oxocycloheptane-1-carbonitrile
CID 10911686
(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
2-(benzylamino)-6,6-dimethylbicyclo[3.1.1]heptane-2-carbonitrile
CID 130873725
1-phenylmethoxycyclopentane-1-carbonitrile
CID 174519506
3-benzyl-1-hydroxycyclopentane-1-carbonitrile
CID 14649697
3-benzyl-1-methylcyclopentane-1-carbonitrile
CID 142227869
8a-phenyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene
CID 611743
2-[1-benzyl-6-(cyanomethyl)piperidin-2-yl]acetonitrile
CID 11118591
(3S)-3-(phenylmethoxymethyl)-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinoline-5-carbonitrile
CID 134853930
(8S,9R,10S,12R)-10-benzyltetracyclo[6.5.0.01,9.010,12]tridecane
CID 166442312
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CID 12030268

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS,9aR,10aR)-10-benzyl-1,2,3,4,5,6,7,8,8a,9,9a,10-dodecahydroacridin-10-ium-4a,10a-dicarbonitrile?
The IUPAC name of (4aS,8aS,9aR,10aR)-10-benzyl-1,2,3,4,5,6,7,8,8a,9,9a,10-dodecahydroacridin-10-ium-4a,10a-dicarbonitrile (CID 6577417) is (4aS,8aS,9aR,10aR)-10-benzyl-1,2,3,4,5,6,7,8,8a,9,9a,10-dodecahydroacridin-10-ium-4a,10a-dicarbonitrile.
What is the SMILES notation for (4aS,8aS,9aR,10aR)-10-benzyl-1,2,3,4,5,6,7,8,8a,9,9a,10-dodecahydroacridin-10-ium-4a,10a-dicarbonitrile?
The canonical SMILES for (4aS,8aS,9aR,10aR)-10-benzyl-1,2,3,4,5,6,7,8,8a,9,9a,10-dodecahydroacridin-10-ium-4a,10a-dicarbonitrile is N#C[C@]12CCCC[C@@H]1C[C@@H]1CCCC[C@@]1(C#N)[NH+]2Cc1ccccc1.
What is the InChIKey of (4aS,8aS,9aR,10aR)-10-benzyl-1,2,3,4,5,6,7,8,8a,9,9a,10-dodecahydroacridin-10-ium-4a,10a-dicarbonitrile?
The InChIKey is KSGQIHXSWTTXSZ-COPRSSIGSA-O. The full InChI is InChI=1S/C22H27N3/c23-16-21-12-6-4-10-19(21)14-20-11-5-7-13-22(20,17-24)25(21)15-18-8-2-1-3-9-18/h1-3,8-9,19-20H,4-7,10-15H2/p+1/t19-,20+,21-,22+.
What are the key properties of (4aS,8aS,9aR,10aR)-10-benzyl-1,2,3,4,5,6,7,8,8a,9,9a,10-dodecahydroacridin-10-ium-4a,10a-dicarbonitrile?
(4aS,8aS,9aR,10aR)-10-benzyl-1,2,3,4,5,6,7,8,8a,9,9a,10-dodecahydroacridin-10-ium-4a,10a-dicarbonitrile has a molecular weight of 334.49 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS,9aR,10aR)-10-benzyl-1,2,3,4,5,6,7,8,8a,9,9a,10-dodecahydroacridin-10-ium-4a,10a-dicarbonitrile is sourced from PubChem (CID 6577417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).