2-[(3aS,7aS)-2-[(5-methylfuran-2-yl)methyl]-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N,N-dimethylacetamide

C17H25N3O3 — CID 124807020

IUPAC2-[(3aS,7aS)-2-[(5-methylfuran-2-yl)methyl]-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N,N-dimethylacetamide
SMILESCc1ccc(CN2C[C@H]3CCN(CC(=O)N(C)C)C(=O)[C@@H]3C2)o1
InChIInChI=1S/C17H25N3O3/c1-12-4-5-14(23-12)9-19-8-13-6-7-20(11-16(21)18(2)3)17(22)15(13)10-19/h4-5,13,15H,6-11H2,1-3H3/t13-,15-/m1/s1
InChIKeyOPSSPJRQESIOHR-UKRRQHHQSA-N
MW319.40 g/mol
LogP0.96
Rot. Bonds4

About 2-[(3aS,7aS)-2-[(5-methylfuran-2-yl)methyl]-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N,N-dimethylacetamide

2-[(3aS,7aS)-2-[(5-methylfuran-2-yl)methyl]-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N,N-dimethylacetamide (PubChem CID 124807020) has the molecular formula C17H25N3O3 and a molecular weight of 319.40 g/mol. Its IUPAC name is 2-[(3aS,7aS)-2-[(5-methylfuran-2-yl)methyl]-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(3aS,7aS)-2-[(5-methylfuran-2-yl)methyl]-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N,N-dimethylacetamide
PubChem CID124807020
Molecular FormulaC17H25N3O3
Molecular Weight319.40 g/mol
Exact Mass319.19
IUPAC Name2-[(3aS,7aS)-2-[(5-methylfuran-2-yl)methyl]-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N,N-dimethylacetamide
SMILESCc1ccc(CN2C[C@H]3CCN(CC(=O)N(C)C)C(=O)[C@@H]3C2)o1
InChIInChI=1S/C17H25N3O3/c1-12-4-5-14(23-12)9-19-8-13-6-7-20(11-16(21)18(2)3)17(22)15(13)10-19/h4-5,13,15H,6-11H2,1-3H3/t13-,15-/m1/s1
InChIKeyOPSSPJRQESIOHR-UKRRQHHQSA-N
XLogP0.96
TPSA57.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,7aS)-2-[(5-methylfuran-2-yl)methyl]-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[(3aS,7aS)-2-[(5-methylfuran-2-yl)methyl]-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N,N-dimethylacetamide (CID 124807020) is 2-[(3aS,7aS)-2-[(5-methylfuran-2-yl)methyl]-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(3aS,7aS)-2-[(5-methylfuran-2-yl)methyl]-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(3aS,7aS)-2-[(5-methylfuran-2-yl)methyl]-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N,N-dimethylacetamide is Cc1ccc(CN2C[C@H]3CCN(CC(=O)N(C)C)C(=O)[C@@H]3C2)o1.
What is the InChIKey of 2-[(3aS,7aS)-2-[(5-methylfuran-2-yl)methyl]-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N,N-dimethylacetamide?
The InChIKey is OPSSPJRQESIOHR-UKRRQHHQSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-12-4-5-14(23-12)9-19-8-13-6-7-20(11-16(21)18(2)3)17(22)15(13)10-19/h4-5,13,15H,6-11H2,1-3H3/t13-,15-/m1/s1.
What are the key properties of 2-[(3aS,7aS)-2-[(5-methylfuran-2-yl)methyl]-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N,N-dimethylacetamide?
2-[(3aS,7aS)-2-[(5-methylfuran-2-yl)methyl]-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N,N-dimethylacetamide has a molecular weight of 319.40 g/mol, XLogP of 0.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,7aS)-2-[(5-methylfuran-2-yl)methyl]-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 124807020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).