(4R,4aS,8aR)-N-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide

C17H28N4O3 — CID 97367141

IUPAC(4R,4aS,8aR)-N-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
SMILESCOCCNC(=O)[C@@H]1CCO[C@@H]2CCN(Cc3cnn(C)c3)C[C@@H]21
InChIInChI=1S/C17H28N4O3/c1-20-10-13(9-19-20)11-21-6-3-16-15(12-21)14(4-7-24-16)17(22)18-5-8-23-2/h9-10,14-16H,3-8,11-12H2,1-2H3,(H,18,22)/t14-,15-,16-/m1/s1
InChIKeyAWYGTILRAYKIDA-BZUAXINKSA-N
MW336.44 g/mol
LogP0.41
Rot. Bonds6

About (4R,4aS,8aR)-N-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide

(4R,4aS,8aR)-N-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide (PubChem CID 97367141) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is (4R,4aS,8aR)-N-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-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-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
PubChem CID97367141
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Name(4R,4aS,8aR)-N-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
SMILESCOCCNC(=O)[C@@H]1CCO[C@@H]2CCN(Cc3cnn(C)c3)C[C@@H]21
InChIInChI=1S/C17H28N4O3/c1-20-10-13(9-19-20)11-21-6-3-16-15(12-21)14(4-7-24-16)17(22)18-5-8-23-2/h9-10,14-16H,3-8,11-12H2,1-2H3,(H,18,22)/t14-,15-,16-/m1/s1
InChIKeyAWYGTILRAYKIDA-BZUAXINKSA-N
XLogP0.41
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,4aS,8aR)-N-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-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-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide (CID 97367141) is (4R,4aS,8aR)-N-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-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-[(1-methylpyrazol-4-yl)methyl]-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-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide is COCCNC(=O)[C@@H]1CCO[C@@H]2CCN(Cc3cnn(C)c3)C[C@@H]21.
What is the InChIKey of (4R,4aS,8aR)-N-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide?
The InChIKey is AWYGTILRAYKIDA-BZUAXINKSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-20-10-13(9-19-20)11-21-6-3-16-15(12-21)14(4-7-24-16)17(22)18-5-8-23-2/h9-10,14-16H,3-8,11-12H2,1-2H3,(H,18,22)/t14-,15-,16-/m1/s1.
What are the key properties of (4R,4aS,8aR)-N-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide?
(4R,4aS,8aR)-N-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide has a molecular weight of 336.44 g/mol, XLogP of 0.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,8aR)-N-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide is sourced from PubChem (CID 97367141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).