[(3aR,4R,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(6-methyl-3-pyridinyl)methanone

C21H25N3O2 — CID 97458226

IUPAC[(3aR,4R,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(6-methyl-3-pyridinyl)methanone
SMILESCc1ccc(C(=O)N2C[C@H]3CCC[C@@H](OCc4cccnc4)[C@H]3C2)cn1
InChIInChI=1S/C21H25N3O2/c1-15-7-8-17(11-23-15)21(25)24-12-18-5-2-6-20(19(18)13-24)26-14-16-4-3-9-22-10-16/h3-4,7-11,18-20H,2,5-6,12-14H2,1H3/t18-,19+,20-/m1/s1
InChIKeyKKOMQMAXQBVJCT-HSALFYBXSA-N
MW351.45 g/mol
LogP3.24
Rot. Bonds4

About [(3aR,4R,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(6-methyl-3-pyridinyl)methanone

[(3aR,4R,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(6-methyl-3-pyridinyl)methanone (PubChem CID 97458226) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is [(3aR,4R,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(6-methyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[(3aR,4R,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(6-methyl-3-pyridinyl)methanone
PubChem CID97458226
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name[(3aR,4R,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(6-methyl-3-pyridinyl)methanone
SMILESCc1ccc(C(=O)N2C[C@H]3CCC[C@@H](OCc4cccnc4)[C@H]3C2)cn1
InChIInChI=1S/C21H25N3O2/c1-15-7-8-17(11-23-15)21(25)24-12-18-5-2-6-20(19(18)13-24)26-14-16-4-3-9-22-10-16/h3-4,7-11,18-20H,2,5-6,12-14H2,1H3/t18-,19+,20-/m1/s1
InChIKeyKKOMQMAXQBVJCT-HSALFYBXSA-N
XLogP3.24
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3aR,4R,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(6-methyl-3-pyridinyl)methanone with MolForge

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Related Compounds

[(3aR,4S,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-methylphenyl)methanone
CID 97458213
1-[(3aR,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxyethanone
CID 127023842
[(3aR,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methylfuran-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 127024017
(3aS,7aR)-2-ethylsulfonyl-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 133139934
(6-methyl-3-pyridinyl)-[(4S)-4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone
CID 124816470
[(2S,3R)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 97470175
(6-methyl-3-pyridinyl)-[3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl]methanone
CID 72923628
oxolan-2-yl-[4-[4-(pyridin-3-ylmethoxy)benzoyl]piperazin-1-yl]methanone
CID 47024168
(6-methyl-3-pyridinyl)-[(2S,3R)-3-prop-2-enoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methanone
CID 97391894
[(3R,3aR,7aS)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 133136527
(3-aminoazetidin-1-yl)-(6-methyl-3-pyridinyl)methanone
CID 63753826
[(5aS,9aR)-1,2,3,4,5,5a,6,8,9,9a-decahydropyrido[4,3-b]azepin-7-yl]-(6-methyl-3-pyridinyl)methanone
CID 110124578

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(6-methyl-3-pyridinyl)methanone?
The IUPAC name of [(3aR,4R,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(6-methyl-3-pyridinyl)methanone (CID 97458226) is [(3aR,4R,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(6-methyl-3-pyridinyl)methanone.
What is the SMILES notation for [(3aR,4R,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(6-methyl-3-pyridinyl)methanone?
The canonical SMILES for [(3aR,4R,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(6-methyl-3-pyridinyl)methanone is Cc1ccc(C(=O)N2C[C@H]3CCC[C@@H](OCc4cccnc4)[C@H]3C2)cn1.
What is the InChIKey of [(3aR,4R,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(6-methyl-3-pyridinyl)methanone?
The InChIKey is KKOMQMAXQBVJCT-HSALFYBXSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-15-7-8-17(11-23-15)21(25)24-12-18-5-2-6-20(19(18)13-24)26-14-16-4-3-9-22-10-16/h3-4,7-11,18-20H,2,5-6,12-14H2,1H3/t18-,19+,20-/m1/s1.
What are the key properties of [(3aR,4R,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(6-methyl-3-pyridinyl)methanone?
[(3aR,4R,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(6-methyl-3-pyridinyl)methanone has a molecular weight of 351.45 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(6-methyl-3-pyridinyl)methanone is sourced from PubChem (CID 97458226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).