(4R,4aS,8aR)-N-(2-methoxyethyl)-6-(pyridin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide

C18H27N3O3 — CID 97367145

IUPAC(4R,4aS,8aR)-N-(2-methoxyethyl)-6-(pyridin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
SMILESCOCCNC(=O)[C@@H]1CCO[C@@H]2CCN(Cc3ccccn3)C[C@@H]21
InChIInChI=1S/C18H27N3O3/c1-23-11-8-20-18(22)15-6-10-24-17-5-9-21(13-16(15)17)12-14-4-2-3-7-19-14/h2-4,7,15-17H,5-6,8-13H2,1H3,(H,20,22)/t15-,16-,17-/m1/s1
InChIKeyHCPFFEYLODTQSQ-BRWVUGGUSA-N
MW333.43 g/mol
LogP1.07
Rot. Bonds6

About (4R,4aS,8aR)-N-(2-methoxyethyl)-6-(pyridin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide

(4R,4aS,8aR)-N-(2-methoxyethyl)-6-(pyridin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide (PubChem CID 97367145) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is (4R,4aS,8aR)-N-(2-methoxyethyl)-6-(pyridin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide.

Molecular Properties

Compound Name(4R,4aS,8aR)-N-(2-methoxyethyl)-6-(pyridin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
PubChem CID97367145
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name(4R,4aS,8aR)-N-(2-methoxyethyl)-6-(pyridin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
SMILESCOCCNC(=O)[C@@H]1CCO[C@@H]2CCN(Cc3ccccn3)C[C@@H]21
InChIInChI=1S/C18H27N3O3/c1-23-11-8-20-18(22)15-6-10-24-17-5-9-21(13-16(15)17)12-14-4-2-3-7-19-14/h2-4,7,15-17H,5-6,8-13H2,1H3,(H,20,22)/t15-,16-,17-/m1/s1
InChIKeyHCPFFEYLODTQSQ-BRWVUGGUSA-N
XLogP1.07
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

(4R,4aR,8aR)-N-(cyclopropylmethyl)-6-[(6-methyl-2-pyridinyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
CID 97367019
(4R,4aS,8aR)-N-(2-methoxyethyl)-6-(6-methylpyridazin-3-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
CID 97367147
N-(2-methoxyethyl)-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetamide
CID 33034393
(4R,4aR,8aR)-N-(2-methoxyethyl)-6-[(1S,5R)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
CID 131689747
(4R,4aR,8aR)-N-(cyclopropylmethyl)-6-(pyridin-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
CID 97380950
methyl (3R)-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate
CID 142605385
(4R,4aR,8aR)-6-[(3-methoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
CID 155870898
(4S)-N-(2-methoxyethyl)-2-oxo-3-(pyridin-2-ylmethyl)-1,3-oxazolidine-4-carboxamide
CID 50851159
(4R,4aR,8aR)-N-(cyclopropylmethyl)-6-[(5-methylthiophen-2-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
CID 97380947
(4R,4aR,8aR)-6-ethyl-N-(pyridin-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
CID 134690561
(3aS,4S,7aS)-6-benzyl-N-(2-methoxyethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155824688
(2S,3R)-N-[(3R,4S)-3-methyl-1-(pyridin-2-ylmethyl)piperidin-4-yl]-2-prop-1-en-2-yloxolane-3-carboxamide
CID 124883990

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,8aR)-N-(2-methoxyethyl)-6-(pyridin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide?
The IUPAC name of (4R,4aS,8aR)-N-(2-methoxyethyl)-6-(pyridin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide (CID 97367145) is (4R,4aS,8aR)-N-(2-methoxyethyl)-6-(pyridin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide.
What is the SMILES notation for (4R,4aS,8aR)-N-(2-methoxyethyl)-6-(pyridin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide?
The canonical SMILES for (4R,4aS,8aR)-N-(2-methoxyethyl)-6-(pyridin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide is COCCNC(=O)[C@@H]1CCO[C@@H]2CCN(Cc3ccccn3)C[C@@H]21.
What is the InChIKey of (4R,4aS,8aR)-N-(2-methoxyethyl)-6-(pyridin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide?
The InChIKey is HCPFFEYLODTQSQ-BRWVUGGUSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-23-11-8-20-18(22)15-6-10-24-17-5-9-21(13-16(15)17)12-14-4-2-3-7-19-14/h2-4,7,15-17H,5-6,8-13H2,1H3,(H,20,22)/t15-,16-,17-/m1/s1.
What are the key properties of (4R,4aS,8aR)-N-(2-methoxyethyl)-6-(pyridin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide?
(4R,4aS,8aR)-N-(2-methoxyethyl)-6-(pyridin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide has a molecular weight of 333.43 g/mol, XLogP of 1.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,8aR)-N-(2-methoxyethyl)-6-(pyridin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide is sourced from PubChem (CID 97367145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).