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

C21H26N4 — CID 7093422

IUPAC(4aR,8aR,9aR,10aS)-10-(pyridin-2-ylmethyl)-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)N2Cc1ccccn1
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/t17-,18-,20-,21+/m1/s1
InChIKeyCBZQHICWBVVOJL-UKAVVXHISA-N
MW334.47 g/mol
LogP4.19
Rot. Bonds2

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

(4aR,8aR,9aR,10aS)-10-(pyridin-2-ylmethyl)-2,3,4,5,6,7,8,8a,9,9a-decahydro-1H-acridine-4a,10a-dicarbonitrile (PubChem CID 7093422) has the molecular formula C21H26N4 and a molecular weight of 334.47 g/mol. Its IUPAC name is (4aR,8aR,9aR,10aS)-10-(pyridin-2-ylmethyl)-2,3,4,5,6,7,8,8a,9,9a-decahydro-1H-acridine-4a,10a-dicarbonitrile.

Molecular Properties

Compound Name(4aR,8aR,9aR,10aS)-10-(pyridin-2-ylmethyl)-2,3,4,5,6,7,8,8a,9,9a-decahydro-1H-acridine-4a,10a-dicarbonitrile
PubChem CID7093422
Molecular FormulaC21H26N4
Molecular Weight334.47 g/mol
Exact Mass334.22
IUPAC Name(4aR,8aR,9aR,10aS)-10-(pyridin-2-ylmethyl)-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)N2Cc1ccccn1
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/t17-,18-,20-,21+/m1/s1
InChIKeyCBZQHICWBVVOJL-UKAVVXHISA-N
XLogP4.19
TPSA63.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.47
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aR,8aR,9aR,10aS)-10-(pyridin-2-ylmethyl)-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,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
[(2R)-1-(pyridin-2-ylmethyl)piperidin-2-yl]methanol
CID 94336697
2-(pyridin-2-ylmethyl)-2-azabicyclo[3.1.1]heptane-1-carbonitrile
CID 52933322
1-(pyridin-2-ylmethyl)piperidine-4,4-dicarbonitrile
CID 117007901
2-(cyclohexylmethyl)pyridine
CID 14762660
(3aS,6aR)-2-(pyridin-2-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 156899177
2-[[2-[1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;tetrahydrochloride
CID 138112738
2-methyl-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonitrile
CID 117022412
[1-(pyridin-2-ylmethyl)piperidin-3-yl]methanol;hydrochloride
CID 167311617
1-cycloheptyl-4-(pyridin-2-ylmethyl)piperazine
CID 787097
2-methyl-N-[[1-(pyridin-2-ylmethyl)piperidin-2-yl]methyl]propan-2-amine
CID 62580597
2-[[(3R)-1-(pyridin-2-ylmethyl)piperidin-3-yl]methyl]pyridine
CID 95844895

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR,9aR,10aS)-10-(pyridin-2-ylmethyl)-2,3,4,5,6,7,8,8a,9,9a-decahydro-1H-acridine-4a,10a-dicarbonitrile?
The IUPAC name of (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) is (4aR,8aR,9aR,10aS)-10-(pyridin-2-ylmethyl)-2,3,4,5,6,7,8,8a,9,9a-decahydro-1H-acridine-4a,10a-dicarbonitrile.
What is the SMILES notation for (4aR,8aR,9aR,10aS)-10-(pyridin-2-ylmethyl)-2,3,4,5,6,7,8,8a,9,9a-decahydro-1H-acridine-4a,10a-dicarbonitrile?
The canonical SMILES for (4aR,8aR,9aR,10aS)-10-(pyridin-2-ylmethyl)-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)N2Cc1ccccn1.
What is the InChIKey of (4aR,8aR,9aR,10aS)-10-(pyridin-2-ylmethyl)-2,3,4,5,6,7,8,8a,9,9a-decahydro-1H-acridine-4a,10a-dicarbonitrile?
The InChIKey is CBZQHICWBVVOJL-UKAVVXHISA-N. 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/t17-,18-,20-,21+/m1/s1.
What are the key properties of (4aR,8aR,9aR,10aS)-10-(pyridin-2-ylmethyl)-2,3,4,5,6,7,8,8a,9,9a-decahydro-1H-acridine-4a,10a-dicarbonitrile?
(4aR,8aR,9aR,10aS)-10-(pyridin-2-ylmethyl)-2,3,4,5,6,7,8,8a,9,9a-decahydro-1H-acridine-4a,10a-dicarbonitrile has a molecular weight of 334.47 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR,9aR,10aS)-10-(pyridin-2-ylmethyl)-2,3,4,5,6,7,8,8a,9,9a-decahydro-1H-acridine-4a,10a-dicarbonitrile is sourced from PubChem (CID 7093422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).