[(3aR,6aR)-3a-[(dimethylamino)methyl]-5-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-(furan-3-yl)methanone

C20H27N3O5 — CID 165419860

IUPAC[(3aR,6aR)-3a-[(dimethylamino)methyl]-5-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-(furan-3-yl)methanone
SMILESCC1=C(C(=O)N2C[C@H]3CN(C(=O)c4ccoc4)C[C@@]3(CN(C)C)C2)OCCO1
InChIInChI=1S/C20H27N3O5/c1-14-17(28-7-6-27-14)19(25)23-9-16-8-22(18(24)15-4-5-26-10-15)12-20(16,13-23)11-21(2)3/h4-5,10,16H,6-9,11-13H2,1-3H3/t16-,20+/m1/s1
InChIKeyAVBSVIPNMFPTJT-UZLBHIALSA-N
MW389.45 g/mol
LogP1.02
Rot. Bonds4

About [(3aR,6aR)-3a-[(dimethylamino)methyl]-5-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-(furan-3-yl)methanone

[(3aR,6aR)-3a-[(dimethylamino)methyl]-5-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-(furan-3-yl)methanone (PubChem CID 165419860) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is [(3aR,6aR)-3a-[(dimethylamino)methyl]-5-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-(furan-3-yl)methanone.

Molecular Properties

Compound Name[(3aR,6aR)-3a-[(dimethylamino)methyl]-5-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-(furan-3-yl)methanone
PubChem CID165419860
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Name[(3aR,6aR)-3a-[(dimethylamino)methyl]-5-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-(furan-3-yl)methanone
SMILESCC1=C(C(=O)N2C[C@H]3CN(C(=O)c4ccoc4)C[C@@]3(CN(C)C)C2)OCCO1
InChIInChI=1S/C20H27N3O5/c1-14-17(28-7-6-27-14)19(25)23-9-16-8-22(18(24)15-4-5-26-10-15)12-20(16,13-23)11-21(2)3/h4-5,10,16H,6-9,11-13H2,1-3H3/t16-,20+/m1/s1
InChIKeyAVBSVIPNMFPTJT-UZLBHIALSA-N
XLogP1.02
TPSA75.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3aR,6aR)-3a-[(dimethylamino)methyl]-5-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-(furan-3-yl)methanone with MolForge

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Related Compounds

1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-5-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-imidazol-1-ylethanone;formic acid
CID 166600322
N-[[(3aR,6aS)-5-(furan-3-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide
CID 124782763
[(4aR,8aS)-4a-[2-(dimethylamino)ethoxymethyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(furan-3-yl)methanone
CID 97387427
[(4R)-3,3-difluoro-4-methylpiperidin-1-yl]-(furan-3-yl)methanone
CID 129349585
N-[1-(furan-3-carbonyl)piperidin-4-yl]-N-methylacetamide
CID 47080410
[7a-(methoxymethyl)-2-methylsulfonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(furan-3-yl)methanone
CID 171143631
(2,6-dimethylmorpholin-4-yl)-(furan-3-yl)methanone
CID 42922601
(3-ethyl-4-hydroxypiperidin-1-yl)-(furan-3-yl)methanone
CID 114509899
furan-3-yl-[(6R)-6-(methoxymethyl)-2,2-dimethylmorpholin-4-yl]methanone
CID 129485837
1-(furan-3-carbonyl)-N-methyl-N-(2-methylpropyl)piperidine-4-carboxamide
CID 134059017
[3a-[(dimethylamino)methyl]-5-thiophen-2-ylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 138387622
[3-(chloromethyl)azetidin-1-yl]-(furan-3-yl)methanone
CID 130531402

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aR)-3a-[(dimethylamino)methyl]-5-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-(furan-3-yl)methanone?
The IUPAC name of [(3aR,6aR)-3a-[(dimethylamino)methyl]-5-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-(furan-3-yl)methanone (CID 165419860) is [(3aR,6aR)-3a-[(dimethylamino)methyl]-5-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-(furan-3-yl)methanone.
What is the SMILES notation for [(3aR,6aR)-3a-[(dimethylamino)methyl]-5-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-(furan-3-yl)methanone?
The canonical SMILES for [(3aR,6aR)-3a-[(dimethylamino)methyl]-5-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-(furan-3-yl)methanone is CC1=C(C(=O)N2C[C@H]3CN(C(=O)c4ccoc4)C[C@@]3(CN(C)C)C2)OCCO1.
What is the InChIKey of [(3aR,6aR)-3a-[(dimethylamino)methyl]-5-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-(furan-3-yl)methanone?
The InChIKey is AVBSVIPNMFPTJT-UZLBHIALSA-N. The full InChI is InChI=1S/C20H27N3O5/c1-14-17(28-7-6-27-14)19(25)23-9-16-8-22(18(24)15-4-5-26-10-15)12-20(16,13-23)11-21(2)3/h4-5,10,16H,6-9,11-13H2,1-3H3/t16-,20+/m1/s1.
What are the key properties of [(3aR,6aR)-3a-[(dimethylamino)methyl]-5-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-(furan-3-yl)methanone?
[(3aR,6aR)-3a-[(dimethylamino)methyl]-5-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-(furan-3-yl)methanone has a molecular weight of 389.45 g/mol, XLogP of 1.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aR)-3a-[(dimethylamino)methyl]-5-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-(furan-3-yl)methanone is sourced from PubChem (CID 165419860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).