(3aR,4S,7aR)-4-methoxy-2-[(6-methyl-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole

C16H24N2O — CID 97402931

IUPAC(3aR,4S,7aR)-4-methoxy-2-[(6-methyl-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCO[C@H]1CCC[C@H]2CN(Cc3cccc(C)n3)C[C@@H]21
InChIInChI=1S/C16H24N2O/c1-12-5-3-7-14(17-12)10-18-9-13-6-4-8-16(19-2)15(13)11-18/h3,5,7,13,15-16H,4,6,8-11H2,1-2H3/t13-,15-,16-/m0/s1
InChIKeyWUJWAEVZSDRUQR-BPUTZDHNSA-N
MW260.38 g/mol
LogP2.64
Rot. Bonds3

About (3aR,4S,7aR)-4-methoxy-2-[(6-methyl-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole

(3aR,4S,7aR)-4-methoxy-2-[(6-methyl-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole (PubChem CID 97402931) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is (3aR,4S,7aR)-4-methoxy-2-[(6-methyl-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole.

Molecular Properties

Compound Name(3aR,4S,7aR)-4-methoxy-2-[(6-methyl-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole
PubChem CID97402931
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name(3aR,4S,7aR)-4-methoxy-2-[(6-methyl-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCO[C@H]1CCC[C@H]2CN(Cc3cccc(C)n3)C[C@@H]21
InChIInChI=1S/C16H24N2O/c1-12-5-3-7-14(17-12)10-18-9-13-6-4-8-16(19-2)15(13)11-18/h3,5,7,13,15-16H,4,6,8-11H2,1-2H3/t13-,15-,16-/m0/s1
InChIKeyWUJWAEVZSDRUQR-BPUTZDHNSA-N
XLogP2.64
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aR,4S,7aR)-4-methoxy-2-[(6-methyl-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole with MolForge

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Launch Full Analysis

Related Compounds

6-[(6-methyl-2-pyridinyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102682282
7-methoxy-2-[(6-methyl-2-pyridinyl)methyl]-2-azabicyclo[2.2.1]heptane
CID 131661375
[6-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2-pyridinyl]methanamine
CID 106907312
1-[(6-methyl-2-pyridinyl)methyl]piperidin-3-amine
CID 11160034
(1S,5R)-6-(cyclobutylmethyl)-3-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72941283
3-methyl-1-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane
CID 64948769
2-methyl-6-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]pyridine
CID 74234895
1,1-dimethyl-3-[(1S,5R)-3-[(6-methyl-2-pyridinyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea
CID 98778828
[(3aR,7R,7aR)-2-[(6-methyl-2-pyridinyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-morpholin-4-ylmethanone
CID 97364621
N-[4-cyclopropyl-1-[(6-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-2-methylsulfanylacetamide
CID 156605417
(3R)-3-methyl-1-[(6-methyl-2-pyridinyl)methyl]piperazine
CID 104975601
(3R)-N-benzyl-N-methyl-1-[(6-methyl-2-pyridinyl)methyl]piperidin-3-amine
CID 51635983

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7aR)-4-methoxy-2-[(6-methyl-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The IUPAC name of (3aR,4S,7aR)-4-methoxy-2-[(6-methyl-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole (CID 97402931) is (3aR,4S,7aR)-4-methoxy-2-[(6-methyl-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole.
What is the SMILES notation for (3aR,4S,7aR)-4-methoxy-2-[(6-methyl-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The canonical SMILES for (3aR,4S,7aR)-4-methoxy-2-[(6-methyl-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole is CO[C@H]1CCC[C@H]2CN(Cc3cccc(C)n3)C[C@@H]21.
What is the InChIKey of (3aR,4S,7aR)-4-methoxy-2-[(6-methyl-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The InChIKey is WUJWAEVZSDRUQR-BPUTZDHNSA-N. The full InChI is InChI=1S/C16H24N2O/c1-12-5-3-7-14(17-12)10-18-9-13-6-4-8-16(19-2)15(13)11-18/h3,5,7,13,15-16H,4,6,8-11H2,1-2H3/t13-,15-,16-/m0/s1.
What are the key properties of (3aR,4S,7aR)-4-methoxy-2-[(6-methyl-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole?
(3aR,4S,7aR)-4-methoxy-2-[(6-methyl-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole has a molecular weight of 260.38 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7aR)-4-methoxy-2-[(6-methyl-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole is sourced from PubChem (CID 97402931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).