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

C21H27N4+ — CID 7093420

IUPAC(4aS,8aR,9aS,10aS)-10-(pyridin-2-ylmethyl)-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+]2Cc1ccccn1
InChIInChI=1S/C21H26N4/c22-15-20-10-4-1-7-17(20)13-18-8-2-5-11-21(18,16-23)25(20)14-19-9-3-6-12-24-19/h3,6,9,12,17-18H,1-2,4-5,7-8,10-11,13-14H2/p+1/t17-,18+,20-,21-/m1/s1
InChIKeyCBZQHICWBVVOJL-KOUHRCEDSA-O
MW335.47 g/mol
LogP2.78
Rot. Bonds2

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

(4aS,8aR,9aS,10aS)-10-(pyridin-2-ylmethyl)-1,2,3,4,5,6,7,8,8a,9,9a,10-dodecahydroacridin-10-ium-4a,10a-dicarbonitrile (PubChem CID 7093420) has the molecular formula C21H27N4+ and a molecular weight of 335.47 g/mol. Its IUPAC name is (4aS,8aR,9aS,10aS)-10-(pyridin-2-ylmethyl)-1,2,3,4,5,6,7,8,8a,9,9a,10-dodecahydroacridin-10-ium-4a,10a-dicarbonitrile.

Molecular Properties

Compound Name(4aS,8aR,9aS,10aS)-10-(pyridin-2-ylmethyl)-1,2,3,4,5,6,7,8,8a,9,9a,10-dodecahydroacridin-10-ium-4a,10a-dicarbonitrile
PubChem CID7093420
Molecular FormulaC21H27N4+
Molecular Weight335.47 g/mol
Exact Mass335.22
IUPAC Name(4aS,8aR,9aS,10aS)-10-(pyridin-2-ylmethyl)-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+]2Cc1ccccn1
InChIInChI=1S/C21H26N4/c22-15-20-10-4-1-7-17(20)13-18-8-2-5-11-21(18,16-23)25(20)14-19-9-3-6-12-24-19/h3,6,9,12,17-18H,1-2,4-5,7-8,10-11,13-14H2/p+1/t17-,18+,20-,21-/m1/s1
InChIKeyCBZQHICWBVVOJL-KOUHRCEDSA-O
XLogP2.78
TPSA64.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aS,8aR,9aS,10aS)-10-(pyridin-2-ylmethyl)-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

(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
(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
(4aS,8aR,9aR,10aS)-10-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-1,2,3,4,5,6,7,8,8a,9,9a,10-dodecahydroacridin-10-ium-4a,10a-dicarbonitrile
CID 7360877
1-(pyridin-2-ylmethyl)piperidine-4,4-dicarbonitrile
CID 117007901
2-(pyridin-2-ylmethyl)-2-azabicyclo[3.1.1]heptane-1-carbonitrile
CID 52933322
2-(cyclohexylmethyl)pyridine
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N-(1-cyanocyclopentyl)-2-pyridin-2-ylethanesulfonamide
CID 61123473
1-cyano-N-methyl-N-(pyridin-2-ylmethyl)cyclohexane-1-carboxamide
CID 61482749
trans-(1R,2R)-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine
CID 25052289
4-cyclohexyl-5,6-dimethyl-2-(pyridin-2-ylmethylimino)-1,3-dihydropyrimidin-4-amine
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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR,9aS,10aS)-10-(pyridin-2-ylmethyl)-1,2,3,4,5,6,7,8,8a,9,9a,10-dodecahydroacridin-10-ium-4a,10a-dicarbonitrile?
The IUPAC name of (4aS,8aR,9aS,10aS)-10-(pyridin-2-ylmethyl)-1,2,3,4,5,6,7,8,8a,9,9a,10-dodecahydroacridin-10-ium-4a,10a-dicarbonitrile (CID 7093420) is (4aS,8aR,9aS,10aS)-10-(pyridin-2-ylmethyl)-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,8aR,9aS,10aS)-10-(pyridin-2-ylmethyl)-1,2,3,4,5,6,7,8,8a,9,9a,10-dodecahydroacridin-10-ium-4a,10a-dicarbonitrile?
The canonical SMILES for (4aS,8aR,9aS,10aS)-10-(pyridin-2-ylmethyl)-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+]2Cc1ccccn1.
What is the InChIKey of (4aS,8aR,9aS,10aS)-10-(pyridin-2-ylmethyl)-1,2,3,4,5,6,7,8,8a,9,9a,10-dodecahydroacridin-10-ium-4a,10a-dicarbonitrile?
The InChIKey is CBZQHICWBVVOJL-KOUHRCEDSA-O. The full InChI is InChI=1S/C21H26N4/c22-15-20-10-4-1-7-17(20)13-18-8-2-5-11-21(18,16-23)25(20)14-19-9-3-6-12-24-19/h3,6,9,12,17-18H,1-2,4-5,7-8,10-11,13-14H2/p+1/t17-,18+,20-,21-/m1/s1.
What are the key properties of (4aS,8aR,9aS,10aS)-10-(pyridin-2-ylmethyl)-1,2,3,4,5,6,7,8,8a,9,9a,10-dodecahydroacridin-10-ium-4a,10a-dicarbonitrile?
(4aS,8aR,9aS,10aS)-10-(pyridin-2-ylmethyl)-1,2,3,4,5,6,7,8,8a,9,9a,10-dodecahydroacridin-10-ium-4a,10a-dicarbonitrile has a molecular weight of 335.47 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR,9aS,10aS)-10-(pyridin-2-ylmethyl)-1,2,3,4,5,6,7,8,8a,9,9a,10-dodecahydroacridin-10-ium-4a,10a-dicarbonitrile is sourced from PubChem (CID 7093420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).