(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

C23H31N4O2+ — CID 7360877

IUPAC(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
SMILESCc1ncc(CO)c(C[NH+]2[C@@]3(C#N)CCCC[C@@H]3C[C@H]3CCCC[C@@]32C#N)c1O
InChIInChI=1S/C23H30N4O2/c1-16-21(29)20(17(13-28)11-26-16)12-27-22(14-24)8-4-2-6-18(22)10-19-7-3-5-9-23(19,27)15-25/h11,18-19,28-29H,2-10,12-13H2,1H3/p+1/t18-,19-,22-,23-/m1/s1
InChIKeyRUMGJBGOMLOKAH-DAVBRLECSA-O
MW395.53 g/mol
LogP2.28
Rot. Bonds3

About (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

(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 (PubChem CID 7360877) has the molecular formula C23H31N4O2+ and a molecular weight of 395.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID7360877
Molecular FormulaC23H31N4O2+
Molecular Weight395.53 g/mol
Exact Mass395.24
IUPAC Name(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
SMILESCc1ncc(CO)c(C[NH+]2[C@@]3(C#N)CCCC[C@@H]3C[C@H]3CCCC[C@@]32C#N)c1O
InChIInChI=1S/C23H30N4O2/c1-16-21(29)20(17(13-28)11-26-16)12-27-22(14-24)8-4-2-6-18(22)10-19-7-3-5-9-23(19,27)15-25/h11,18-19,28-29H,2-10,12-13H2,1H3/p+1/t18-,19-,22-,23-/m1/s1
InChIKeyRUMGJBGOMLOKAH-DAVBRLECSA-O
XLogP2.28
TPSA105.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ncc(CO)c(C[NH+]2[C@@]3(C#N)CCCC[C@@H]3C[C@H]3CCCC[C@@]32C#N)c1O.
What is the InChIKey of (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?
The InChIKey is RUMGJBGOMLOKAH-DAVBRLECSA-O. The full InChI is InChI=1S/C23H30N4O2/c1-16-21(29)20(17(13-28)11-26-16)12-27-22(14-24)8-4-2-6-18(22)10-19-7-3-5-9-23(19,27)15-25/h11,18-19,28-29H,2-10,12-13H2,1H3/p+1/t18-,19-,22-,23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 395.53 g/mol, XLogP of 2.28, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 7360877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).