(3S,4aS,8aR)-6-(2-methoxyacetyl)-N-pyridin-3-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide

C17H23N3O4 — CID 155879935

IUPAC(3S,4aS,8aR)-6-(2-methoxyacetyl)-N-pyridin-3-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide
SMILESCOCC(=O)N1CC[C@H]2OC[C@@H](C(=O)Nc3cccnc3)C[C@H]2C1
InChIInChI=1S/C17H23N3O4/c1-23-11-16(21)20-6-4-15-12(9-20)7-13(10-24-15)17(22)19-14-3-2-5-18-8-14/h2-3,5,8,12-13,15H,4,6-7,9-11H2,1H3,(H,19,22)/t12-,13-,15+/m0/s1
InChIKeyCDZWJCLEICQWPB-KCQAQPDRSA-N
MW333.39 g/mol
LogP0.92
Rot. Bonds4

About (3S,4aS,8aR)-6-(2-methoxyacetyl)-N-pyridin-3-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide

(3S,4aS,8aR)-6-(2-methoxyacetyl)-N-pyridin-3-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide (PubChem CID 155879935) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is (3S,4aS,8aR)-6-(2-methoxyacetyl)-N-pyridin-3-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name(3S,4aS,8aR)-6-(2-methoxyacetyl)-N-pyridin-3-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide
PubChem CID155879935
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name(3S,4aS,8aR)-6-(2-methoxyacetyl)-N-pyridin-3-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide
SMILESCOCC(=O)N1CC[C@H]2OC[C@@H](C(=O)Nc3cccnc3)C[C@H]2C1
InChIInChI=1S/C17H23N3O4/c1-23-11-16(21)20-6-4-15-12(9-20)7-13(10-24-15)17(22)19-14-3-2-5-18-8-14/h2-3,5,8,12-13,15H,4,6-7,9-11H2,1H3,(H,19,22)/t12-,13-,15+/m0/s1
InChIKeyCDZWJCLEICQWPB-KCQAQPDRSA-N
XLogP0.92
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,4aS,8aR)-6-(2-methoxyacetyl)-N-pyridin-3-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide with MolForge

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Related Compounds

(3S,4aS,8aR)-6-acetyl-N-pyridin-3-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide
CID 155876548
(2R,3aS,7aS)-6-(2-methoxyethyl)-N-pyridin-3-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97366587
(3S)-1-(2-phenylacetyl)-N-pyridin-3-ylpiperidine-3-carboxamide
CID 51937770
(2R,3aR,7aR)-6-ethyl-N-pyridin-3-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 124830487
(3aR,6S,7aR)-4-(cyclopropylmethyl)-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
CID 97380448
1-(2-methoxyacetyl)-N-(6-phenoxy-3-pyridinyl)piperidine-4-carboxamide
CID 56852437
4-hydroxy-N-pyridin-3-ylcyclohexane-1-carboxamide
CID 112524091
(3S)-1-(2-methoxyethyl)-5-oxo-N-pyridin-3-ylpyrrolidine-3-carboxamide
CID 94046070
(3R,5R)-N-(4-fluorophenyl)-5-[1-(2-methoxyacetyl)piperidin-4-yl]-1-methylpyrrolidine-3-carboxamide
CID 92607838
1-[(3aS,6aS)-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone
CID 97376869
(2S,5S,6R)-6-methyl-8-(2-phenoxyacetyl)-N-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane-2-carboxamide
CID 124913655
(3S,4aS,8aR)-N-pyrazin-2-yl-6-(pyridin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide
CID 124782169

Frequently Asked Questions

What is the IUPAC name of (3S,4aS,8aR)-6-(2-methoxyacetyl)-N-pyridin-3-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide?
The IUPAC name of (3S,4aS,8aR)-6-(2-methoxyacetyl)-N-pyridin-3-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide (CID 155879935) is (3S,4aS,8aR)-6-(2-methoxyacetyl)-N-pyridin-3-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide.
What is the SMILES notation for (3S,4aS,8aR)-6-(2-methoxyacetyl)-N-pyridin-3-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide?
The canonical SMILES for (3S,4aS,8aR)-6-(2-methoxyacetyl)-N-pyridin-3-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide is COCC(=O)N1CC[C@H]2OC[C@@H](C(=O)Nc3cccnc3)C[C@H]2C1.
What is the InChIKey of (3S,4aS,8aR)-6-(2-methoxyacetyl)-N-pyridin-3-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide?
The InChIKey is CDZWJCLEICQWPB-KCQAQPDRSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-23-11-16(21)20-6-4-15-12(9-20)7-13(10-24-15)17(22)19-14-3-2-5-18-8-14/h2-3,5,8,12-13,15H,4,6-7,9-11H2,1H3,(H,19,22)/t12-,13-,15+/m0/s1.
What are the key properties of (3S,4aS,8aR)-6-(2-methoxyacetyl)-N-pyridin-3-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide?
(3S,4aS,8aR)-6-(2-methoxyacetyl)-N-pyridin-3-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide has a molecular weight of 333.39 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,8aR)-6-(2-methoxyacetyl)-N-pyridin-3-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide is sourced from PubChem (CID 155879935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).