2-[(3aS,9aS,9bR)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-2-oxo-N-pyridin-3-ylacetamide

C17H22N4O2 — CID 129424050

IUPAC2-[(3aS,9aS,9bR)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-2-oxo-N-pyridin-3-ylacetamide
SMILESO=C(Nc1cccnc1)C(=O)N1C[C@@H]2CN3CCCC[C@H]3[C@H]2C1
InChIInChI=1S/C17H22N4O2/c22-16(19-13-4-3-6-18-8-13)17(23)21-10-12-9-20-7-2-1-5-15(20)14(12)11-21/h3-4,6,8,12,14-15H,1-2,5,7,9-11H2,(H,19,22)/t12-,14-,15-/m0/s1
InChIKeySEBLEXMEDDEHGQ-QEJZJMRPSA-N
MW314.39 g/mol
LogP0.96
Rot. Bonds1

About 2-[(3aS,9aS,9bR)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-2-oxo-N-pyridin-3-ylacetamide

2-[(3aS,9aS,9bR)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-2-oxo-N-pyridin-3-ylacetamide (PubChem CID 129424050) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-[(3aS,9aS,9bR)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-2-oxo-N-pyridin-3-ylacetamide.

Molecular Properties

Compound Name2-[(3aS,9aS,9bR)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-2-oxo-N-pyridin-3-ylacetamide
PubChem CID129424050
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name2-[(3aS,9aS,9bR)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-2-oxo-N-pyridin-3-ylacetamide
SMILESO=C(Nc1cccnc1)C(=O)N1C[C@@H]2CN3CCCC[C@H]3[C@H]2C1
InChIInChI=1S/C17H22N4O2/c22-16(19-13-4-3-6-18-8-13)17(23)21-10-12-9-20-7-2-1-5-15(20)14(12)11-21/h3-4,6,8,12,14-15H,1-2,5,7,9-11H2,(H,19,22)/t12-,14-,15-/m0/s1
InChIKeySEBLEXMEDDEHGQ-QEJZJMRPSA-N
XLogP0.96
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-[(3aS,9aS,9bR)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-2-oxo-N-pyridin-3-ylacetamide with MolForge

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Related Compounds

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N-pyridin-3-yl-1-azabicyclo[2.2.2]octane-3-carboxamide
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(3aS,9aS,9bS)-N-(4-methoxyphenyl)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine-2-carboxamide
CID 129353014
[(3aS,9aR,9bR)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-(1-phenylcyclopropyl)methanone
CID 98799325
(3S)-1-(2-phenylacetyl)-N-pyridin-3-ylpiperidine-3-carboxamide
CID 51937770
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CID 97364670
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CID 131129634
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CID 99636299
(3S,4aS,8aR)-6-acetyl-N-pyridin-3-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,9aS,9bR)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-2-oxo-N-pyridin-3-ylacetamide?
The IUPAC name of 2-[(3aS,9aS,9bR)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-2-oxo-N-pyridin-3-ylacetamide (CID 129424050) is 2-[(3aS,9aS,9bR)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-2-oxo-N-pyridin-3-ylacetamide.
What is the SMILES notation for 2-[(3aS,9aS,9bR)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-2-oxo-N-pyridin-3-ylacetamide?
The canonical SMILES for 2-[(3aS,9aS,9bR)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-2-oxo-N-pyridin-3-ylacetamide is O=C(Nc1cccnc1)C(=O)N1C[C@@H]2CN3CCCC[C@H]3[C@H]2C1.
What is the InChIKey of 2-[(3aS,9aS,9bR)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-2-oxo-N-pyridin-3-ylacetamide?
The InChIKey is SEBLEXMEDDEHGQ-QEJZJMRPSA-N. The full InChI is InChI=1S/C17H22N4O2/c22-16(19-13-4-3-6-18-8-13)17(23)21-10-12-9-20-7-2-1-5-15(20)14(12)11-21/h3-4,6,8,12,14-15H,1-2,5,7,9-11H2,(H,19,22)/t12-,14-,15-/m0/s1.
What are the key properties of 2-[(3aS,9aS,9bR)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-2-oxo-N-pyridin-3-ylacetamide?
2-[(3aS,9aS,9bR)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-2-oxo-N-pyridin-3-ylacetamide has a molecular weight of 314.39 g/mol, XLogP of 0.96, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,9aS,9bR)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-2-oxo-N-pyridin-3-ylacetamide is sourced from PubChem (CID 129424050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).