[4-[furan-2-ylmethyl(methyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyridin-2-ylmethanone

C20H25N3O2 — CID 131653387

IUPAC[4-[furan-2-ylmethyl(methyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyridin-2-ylmethanone
SMILESCN(Cc1ccco1)C1CCCC2CN(C(=O)c3ccccn3)CC21
InChIInChI=1S/C20H25N3O2/c1-22(13-16-7-5-11-25-16)19-9-4-6-15-12-23(14-17(15)19)20(24)18-8-2-3-10-21-18/h2-3,5,7-8,10-11,15,17,19H,4,6,9,12-14H2,1H3
InChIKeyTVANRJKGPVDAOX-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.05
Rot. Bonds4

About [4-[furan-2-ylmethyl(methyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyridin-2-ylmethanone

[4-[furan-2-ylmethyl(methyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyridin-2-ylmethanone (PubChem CID 131653387) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is [4-[furan-2-ylmethyl(methyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[4-[furan-2-ylmethyl(methyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyridin-2-ylmethanone
PubChem CID131653387
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name[4-[furan-2-ylmethyl(methyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyridin-2-ylmethanone
SMILESCN(Cc1ccco1)C1CCCC2CN(C(=O)c3ccccn3)CC21
InChIInChI=1S/C20H25N3O2/c1-22(13-16-7-5-11-25-16)19-9-4-6-15-12-23(14-17(15)19)20(24)18-8-2-3-10-21-18/h2-3,5,7-8,10-11,15,17,19H,4,6,9,12-14H2,1H3
InChIKeyTVANRJKGPVDAOX-UHFFFAOYSA-N
XLogP3.05
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-[furan-2-ylmethyl(methyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyridin-2-ylmethanone with MolForge

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Related Compounds

(3aR,7aS)-4-[furan-2-ylmethyl(methyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
CID 133135799
[4-[furan-2-ylmethyl(methyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-pyrrol-2-yl)methanone
CID 131650729
[(3aS,4S,7aR)-4-[furan-2-ylmethyl(methyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-methyl-3-pyridinyl)methanone
CID 124520110
[(3aR,4R,7aS)-4-[methyl(pyridin-2-ylmethyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyridazin-4-ylmethanone
CID 97458255
[(4aS,8R,8aS)-8-[furan-2-ylmethyl(methyl)amino]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(furan-2-yl)methanone
CID 97379863
[(4aS,8R,8aS)-8-[furan-2-ylmethyl(methyl)amino]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(6-methyl-2-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 155831859
[3-(furan-2-yl)pyrrolidin-1-yl]-pyridin-2-ylmethanone
CID 110667356
[(4aS,8R,8aS)-8-[furan-2-ylmethyl(methyl)amino]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(5-methylfuran-2-yl)methanone
CID 97379870
N-(furan-2-ylmethyl)-N-methyl-2-(1-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 131643858
(4aS,8R,8aS)-N-(furan-2-ylmethyl)-N-methyl-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;2,2,2-trifluoroacetic acid
CID 171694199
(3R,3aS,7aR)-N-(furan-2-ylmethyl)-N-methyl-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine
CID 97460479
[(4R)-4-(dimethylamino)azepan-1-yl]-pyridin-2-ylmethanone
CID 95710719

Frequently Asked Questions

What is the IUPAC name of [4-[furan-2-ylmethyl(methyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyridin-2-ylmethanone?
The IUPAC name of [4-[furan-2-ylmethyl(methyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyridin-2-ylmethanone (CID 131653387) is [4-[furan-2-ylmethyl(methyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [4-[furan-2-ylmethyl(methyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [4-[furan-2-ylmethyl(methyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyridin-2-ylmethanone is CN(Cc1ccco1)C1CCCC2CN(C(=O)c3ccccn3)CC21.
What is the InChIKey of [4-[furan-2-ylmethyl(methyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyridin-2-ylmethanone?
The InChIKey is TVANRJKGPVDAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-22(13-16-7-5-11-25-16)19-9-4-6-15-12-23(14-17(15)19)20(24)18-8-2-3-10-21-18/h2-3,5,7-8,10-11,15,17,19H,4,6,9,12-14H2,1H3.
What are the key properties of [4-[furan-2-ylmethyl(methyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyridin-2-ylmethanone?
[4-[furan-2-ylmethyl(methyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyridin-2-ylmethanone has a molecular weight of 339.44 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[furan-2-ylmethyl(methyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 131653387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).