(4S,4aR,8aS)-6-acetyl-N-(2-methyl-3-pyridinyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide

C17H23N3O3 — CID 124797763

IUPAC(4S,4aR,8aS)-6-acetyl-N-(2-methyl-3-pyridinyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
SMILESCC(=O)N1CC[C@@H]2OCC[C@H](C(=O)Nc3cccnc3C)[C@@H]2C1
InChIInChI=1S/C17H23N3O3/c1-11-15(4-3-7-18-11)19-17(22)13-6-9-23-16-5-8-20(12(2)21)10-14(13)16/h3-4,7,13-14,16H,5-6,8-10H2,1-2H3,(H,19,22)/t13-,14-,16-/m0/s1
InChIKeyBGTKYEWCQNENBB-DZKIICNBSA-N
MW317.39 g/mol
LogP1.60
Rot. Bonds2

About (4S,4aR,8aS)-6-acetyl-N-(2-methyl-3-pyridinyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide

(4S,4aR,8aS)-6-acetyl-N-(2-methyl-3-pyridinyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide (PubChem CID 124797763) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is (4S,4aR,8aS)-6-acetyl-N-(2-methyl-3-pyridinyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide.

Molecular Properties

Compound Name(4S,4aR,8aS)-6-acetyl-N-(2-methyl-3-pyridinyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
PubChem CID124797763
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name(4S,4aR,8aS)-6-acetyl-N-(2-methyl-3-pyridinyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
SMILESCC(=O)N1CC[C@@H]2OCC[C@H](C(=O)Nc3cccnc3C)[C@@H]2C1
InChIInChI=1S/C17H23N3O3/c1-11-15(4-3-7-18-11)19-17(22)13-6-9-23-16-5-8-20(12(2)21)10-14(13)16/h3-4,7,13-14,16H,5-6,8-10H2,1-2H3,(H,19,22)/t13-,14-,16-/m0/s1
InChIKeyBGTKYEWCQNENBB-DZKIICNBSA-N
XLogP1.60
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4S,4aR,8aS)-6-acetyl-N-(2-methyl-3-pyridinyl)-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)-6-acetyl-N-(2-methyl-3-pyridinyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
CID 97367094
(4R,4aS,8aR)-N-(2-methyl-3-pyridinyl)-6-phenyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 127023013
(4R,4aR,8aR)-N-propan-2-yl-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
CID 97367013
1-benzoyl-N-(2-methyl-3-pyridinyl)piperidine-4-carboxamide
CID 154737923
(3aR,7R,7aR)-2-cyclopentyl-N-(2-methyl-3-pyridinyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide
CID 97364680
2-(aminomethyl)-N-(2-methyl-3-pyridinyl)cyclopentane-1-carboxamide
CID 79043281
(4R,4aR,8aR)-N-cyclopentyl-6-(6-methylpyridazin-3-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
CID 97367059
(2R,3aR,7aR)-N-(2-methyl-3-pyridinyl)-6-methylsulfonyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 134689226
2-[1-[(2-methyl-3-pyridinyl)carbamoyl]piperidin-4-yl]acetic acid
CID 79606453
N-(2-methyl-3-pyridinyl)azetidine-3-carboxamide
CID 79044396
4-methyl-1-[(2-methyl-3-pyridinyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 79043144
(2S,3R)-N-(3-acetamido-2-pyridinyl)-2-cyclopropyloxolane-3-carboxamide
CID 136585262

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,8aS)-6-acetyl-N-(2-methyl-3-pyridinyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide?
The IUPAC name of (4S,4aR,8aS)-6-acetyl-N-(2-methyl-3-pyridinyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide (CID 124797763) is (4S,4aR,8aS)-6-acetyl-N-(2-methyl-3-pyridinyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide.
What is the SMILES notation for (4S,4aR,8aS)-6-acetyl-N-(2-methyl-3-pyridinyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide?
The canonical SMILES for (4S,4aR,8aS)-6-acetyl-N-(2-methyl-3-pyridinyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide is CC(=O)N1CC[C@@H]2OCC[C@H](C(=O)Nc3cccnc3C)[C@@H]2C1.
What is the InChIKey of (4S,4aR,8aS)-6-acetyl-N-(2-methyl-3-pyridinyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide?
The InChIKey is BGTKYEWCQNENBB-DZKIICNBSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-11-15(4-3-7-18-11)19-17(22)13-6-9-23-16-5-8-20(12(2)21)10-14(13)16/h3-4,7,13-14,16H,5-6,8-10H2,1-2H3,(H,19,22)/t13-,14-,16-/m0/s1.
What are the key properties of (4S,4aR,8aS)-6-acetyl-N-(2-methyl-3-pyridinyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide?
(4S,4aR,8aS)-6-acetyl-N-(2-methyl-3-pyridinyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide has a molecular weight of 317.39 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,8aS)-6-acetyl-N-(2-methyl-3-pyridinyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide is sourced from PubChem (CID 124797763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).