6-[(4aS,6S,8aR)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-2,4-dimethylpyridine-3-carbonitrile

C23H34N4O2 — CID 133112087

IUPAC6-[(4aS,6S,8aR)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-2,4-dimethylpyridine-3-carbonitrile
SMILESCOC[C@]12CC[C@H](N3CCOCC3)C[C@@H]1CCN(c1cc(C)c(C#N)c(C)n1)C2
InChIInChI=1S/C23H34N4O2/c1-17-12-22(25-18(2)21(17)14-24)27-7-5-19-13-20(26-8-10-29-11-9-26)4-6-23(19,15-27)16-28-3/h12,19-20H,4-11,13,15-16H2,1-3H3/t19-,20-,23+/m0/s1
InChIKeyYLSJKIYVOFKLBE-SXWKCWPCSA-N
MW398.55 g/mol
LogP2.91
Rot. Bonds4

About 6-[(4aS,6S,8aR)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-2,4-dimethylpyridine-3-carbonitrile

6-[(4aS,6S,8aR)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-2,4-dimethylpyridine-3-carbonitrile (PubChem CID 133112087) has the molecular formula C23H34N4O2 and a molecular weight of 398.55 g/mol. Its IUPAC name is 6-[(4aS,6S,8aR)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-2,4-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(4aS,6S,8aR)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-2,4-dimethylpyridine-3-carbonitrile
PubChem CID133112087
Molecular FormulaC23H34N4O2
Molecular Weight398.55 g/mol
Exact Mass398.27
IUPAC Name6-[(4aS,6S,8aR)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-2,4-dimethylpyridine-3-carbonitrile
SMILESCOC[C@]12CC[C@H](N3CCOCC3)C[C@@H]1CCN(c1cc(C)c(C#N)c(C)n1)C2
InChIInChI=1S/C23H34N4O2/c1-17-12-22(25-18(2)21(17)14-24)27-7-5-19-13-20(26-8-10-29-11-9-26)4-6-23(19,15-27)16-28-3/h12,19-20H,4-11,13,15-16H2,1-3H3/t19-,20-,23+/m0/s1
InChIKeyYLSJKIYVOFKLBE-SXWKCWPCSA-N
XLogP2.91
TPSA61.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[(4aS,6S,8aR)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-2,4-dimethylpyridine-3-carbonitrile with MolForge

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Related Compounds

4-[(4aS,6S,8aR)-8a-(methoxymethyl)-2-(6-methylpyridazin-3-yl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
CID 133128451
4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-(6-methoxypyrimidin-4-yl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
CID 72902890
4-[(4aR,6R,8aS)-2-(5-chloro-2-pyridinyl)-8a-(methoxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
CID 72843000
4-[(4aR,6R,8aS)-2-(5-ethyl-2-methylpyrimidin-4-yl)-8a-(methoxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
CID 135103825
2-[(4aS,6S,8aR)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-N,N,5-trimethylpyrimidin-4-amine
CID 133138602
4-[(4aR,6R,8aS)-2-isoquinolin-1-yl-8a-(methoxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
CID 72901156
2-[(4aR,6R,8aS)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-N-methylpyrimidin-4-amine
CID 72913725
4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
CID 72894564
4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-[(2-methylphenyl)methyl]-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
CID 56890516
4-[(4aS,6S,8aR)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-8a-(methoxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
CID 133125395
2-[(4aR,6R,8aS)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]pyridine-3-carboxamide
CID 72916193
[(4aS,6S,8aR)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-(2,5-dimethylpyrazol-3-yl)methanone
CID 133131848

Frequently Asked Questions

What is the IUPAC name of 6-[(4aS,6S,8aR)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-2,4-dimethylpyridine-3-carbonitrile?
The IUPAC name of 6-[(4aS,6S,8aR)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-2,4-dimethylpyridine-3-carbonitrile (CID 133112087) is 6-[(4aS,6S,8aR)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-2,4-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 6-[(4aS,6S,8aR)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-2,4-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 6-[(4aS,6S,8aR)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-2,4-dimethylpyridine-3-carbonitrile is COC[C@]12CC[C@H](N3CCOCC3)C[C@@H]1CCN(c1cc(C)c(C#N)c(C)n1)C2.
What is the InChIKey of 6-[(4aS,6S,8aR)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-2,4-dimethylpyridine-3-carbonitrile?
The InChIKey is YLSJKIYVOFKLBE-SXWKCWPCSA-N. The full InChI is InChI=1S/C23H34N4O2/c1-17-12-22(25-18(2)21(17)14-24)27-7-5-19-13-20(26-8-10-29-11-9-26)4-6-23(19,15-27)16-28-3/h12,19-20H,4-11,13,15-16H2,1-3H3/t19-,20-,23+/m0/s1.
What are the key properties of 6-[(4aS,6S,8aR)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-2,4-dimethylpyridine-3-carbonitrile?
6-[(4aS,6S,8aR)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-2,4-dimethylpyridine-3-carbonitrile has a molecular weight of 398.55 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4aS,6S,8aR)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-2,4-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 133112087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).