1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(1,2-oxazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone

C16H24N4O3 — CID 97408157

IUPAC1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(1,2-oxazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
SMILESCC(=O)N1[C@H](CN(C)C)C[C@@H]2CN(C(=O)c3ccno3)CC[C@@H]21
InChIInChI=1S/C16H24N4O3/c1-11(21)20-13(10-18(2)3)8-12-9-19(7-5-14(12)20)16(22)15-4-6-17-23-15/h4,6,12-14H,5,7-10H2,1-3H3/t12-,13+,14+/m1/s1
InChIKeyMADAQCJUWLMEGC-RDBSUJKOSA-N
MW320.39 g/mol
LogP0.69
Rot. Bonds3

About 1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(1,2-oxazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone

1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(1,2-oxazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone (PubChem CID 97408157) has the molecular formula C16H24N4O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is 1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(1,2-oxazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(1,2-oxazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
PubChem CID97408157
Molecular FormulaC16H24N4O3
Molecular Weight320.39 g/mol
Exact Mass320.18
IUPAC Name1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(1,2-oxazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
SMILESCC(=O)N1[C@H](CN(C)C)C[C@@H]2CN(C(=O)c3ccno3)CC[C@@H]21
InChIInChI=1S/C16H24N4O3/c1-11(21)20-13(10-18(2)3)8-12-9-19(7-5-14(12)20)16(22)15-4-6-17-23-15/h4,6,12-14H,5,7-10H2,1-3H3/t12-,13+,14+/m1/s1
InChIKeyMADAQCJUWLMEGC-RDBSUJKOSA-N
XLogP0.69
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(1,2-oxazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(1,2-oxazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone?
The IUPAC name of 1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(1,2-oxazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone (CID 97408157) is 1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(1,2-oxazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(1,2-oxazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone?
The canonical SMILES for 1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(1,2-oxazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone is CC(=O)N1[C@H](CN(C)C)C[C@@H]2CN(C(=O)c3ccno3)CC[C@@H]21.
What is the InChIKey of 1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(1,2-oxazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone?
The InChIKey is MADAQCJUWLMEGC-RDBSUJKOSA-N. The full InChI is InChI=1S/C16H24N4O3/c1-11(21)20-13(10-18(2)3)8-12-9-19(7-5-14(12)20)16(22)15-4-6-17-23-15/h4,6,12-14H,5,7-10H2,1-3H3/t12-,13+,14+/m1/s1.
What are the key properties of 1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(1,2-oxazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone?
1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(1,2-oxazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone has a molecular weight of 320.39 g/mol, XLogP of 0.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(1,2-oxazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone is sourced from PubChem (CID 97408157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).