1-[3a-(hydroxymethyl)-5-[(5-methylfuran-2-yl)methyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-methoxyethanone

C17H26N2O4 — CID 171142799

IUPAC1-[3a-(hydroxymethyl)-5-[(5-methylfuran-2-yl)methyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CC2CCN(Cc3ccc(C)o3)CC2(CO)C1
InChIInChI=1S/C17H26N2O4/c1-13-3-4-15(23-13)8-18-6-5-14-7-19(16(21)9-22-2)11-17(14,10-18)12-20/h3-4,14,20H,5-12H2,1-2H3
InChIKeyRYIYWAWTIYYMSH-UHFFFAOYSA-N
MW322.40 g/mol
LogP0.88
Rot. Bonds5

About 1-[3a-(hydroxymethyl)-5-[(5-methylfuran-2-yl)methyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-methoxyethanone

1-[3a-(hydroxymethyl)-5-[(5-methylfuran-2-yl)methyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-methoxyethanone (PubChem CID 171142799) has the molecular formula C17H26N2O4 and a molecular weight of 322.40 g/mol. Its IUPAC name is 1-[3a-(hydroxymethyl)-5-[(5-methylfuran-2-yl)methyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[3a-(hydroxymethyl)-5-[(5-methylfuran-2-yl)methyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-methoxyethanone
PubChem CID171142799
Molecular FormulaC17H26N2O4
Molecular Weight322.40 g/mol
Exact Mass322.19
IUPAC Name1-[3a-(hydroxymethyl)-5-[(5-methylfuran-2-yl)methyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CC2CCN(Cc3ccc(C)o3)CC2(CO)C1
InChIInChI=1S/C17H26N2O4/c1-13-3-4-15(23-13)8-18-6-5-14-7-19(16(21)9-22-2)11-17(14,10-18)12-20/h3-4,14,20H,5-12H2,1-2H3
InChIKeyRYIYWAWTIYYMSH-UHFFFAOYSA-N
XLogP0.88
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[3a-(hydroxymethyl)-5-[(5-methylfuran-2-yl)methyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-methoxyethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3a-(hydroxymethyl)-5-[(5-methylfuran-2-yl)methyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-methoxyethanone?
The IUPAC name of 1-[3a-(hydroxymethyl)-5-[(5-methylfuran-2-yl)methyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-methoxyethanone (CID 171142799) is 1-[3a-(hydroxymethyl)-5-[(5-methylfuran-2-yl)methyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[3a-(hydroxymethyl)-5-[(5-methylfuran-2-yl)methyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-methoxyethanone?
The canonical SMILES for 1-[3a-(hydroxymethyl)-5-[(5-methylfuran-2-yl)methyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-methoxyethanone is COCC(=O)N1CC2CCN(Cc3ccc(C)o3)CC2(CO)C1.
What is the InChIKey of 1-[3a-(hydroxymethyl)-5-[(5-methylfuran-2-yl)methyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-methoxyethanone?
The InChIKey is RYIYWAWTIYYMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-13-3-4-15(23-13)8-18-6-5-14-7-19(16(21)9-22-2)11-17(14,10-18)12-20/h3-4,14,20H,5-12H2,1-2H3.
What are the key properties of 1-[3a-(hydroxymethyl)-5-[(5-methylfuran-2-yl)methyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-methoxyethanone?
1-[3a-(hydroxymethyl)-5-[(5-methylfuran-2-yl)methyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-methoxyethanone has a molecular weight of 322.40 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3a-(hydroxymethyl)-5-[(5-methylfuran-2-yl)methyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-methoxyethanone is sourced from PubChem (CID 171142799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).