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

C17H26N4O3 — CID 97366413

IUPAC(3R,4aR,8aS)-N-(2-methoxyethyl)-6-(6-methylpyridazin-3-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide
SMILESCOCCNC(=O)[C@H]1CO[C@H]2CCN(c3ccc(C)nn3)C[C@H]2C1
InChIInChI=1S/C17H26N4O3/c1-12-3-4-16(20-19-12)21-7-5-15-13(10-21)9-14(11-24-15)17(22)18-6-8-23-2/h3-4,13-15H,5-11H2,1-2H3,(H,18,22)/t13-,14-,15+/m1/s1
InChIKeyDSEMKVPNGRMEDD-KFWWJZLASA-N
MW334.42 g/mol
LogP0.78
Rot. Bonds5

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

(3R,4aR,8aS)-N-(2-methoxyethyl)-6-(6-methylpyridazin-3-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide (PubChem CID 97366413) has the molecular formula C17H26N4O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is (3R,4aR,8aS)-N-(2-methoxyethyl)-6-(6-methylpyridazin-3-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name(3R,4aR,8aS)-N-(2-methoxyethyl)-6-(6-methylpyridazin-3-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide
PubChem CID97366413
Molecular FormulaC17H26N4O3
Molecular Weight334.42 g/mol
Exact Mass334.20
IUPAC Name(3R,4aR,8aS)-N-(2-methoxyethyl)-6-(6-methylpyridazin-3-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide
SMILESCOCCNC(=O)[C@H]1CO[C@H]2CCN(c3ccc(C)nn3)C[C@H]2C1
InChIInChI=1S/C17H26N4O3/c1-12-3-4-16(20-19-12)21-7-5-15-13(10-21)9-14(11-24-15)17(22)18-6-8-23-2/h3-4,13-15H,5-11H2,1-2H3,(H,18,22)/t13-,14-,15+/m1/s1
InChIKeyDSEMKVPNGRMEDD-KFWWJZLASA-N
XLogP0.78
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,4aR,8aS)-N-(2-methoxyethyl)-6-(6-methylpyridazin-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

(2S,3aS,7aR)-N-(2-methoxyethyl)-6-(6-methylpyridazin-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97387862
(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
(3R,4aR,8aS)-N-(2-methoxyethyl)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide
CID 97388380
N-[2-(4-methylphenoxy)ethyl]-1-(6-methylpyridazin-3-yl)piperidine-3-carboxamide
CID 121118608
1-(6-methylpyridazin-3-yl)-N-propylpiperidine-4-carboxamide
CID 121118861
N-[2-(4-methylphenoxy)ethyl]-1-(6-methylpyridazin-3-yl)piperidine-4-carboxamide
CID 121118974
1-[6-(3,4-dimethylphenyl)pyridazin-3-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 53056955
(2R,3aS,7aS)-N-(cyclopropylmethyl)-6-(6-methylpyridazin-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97388445
1-(6-methylpyridazin-3-yl)-N-(2-pyrrol-1-ylethyl)piperidine-3-carboxamide
CID 121118673
2-[(3aR,7S,7aS)-2-(6-methylpyridazin-3-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid
CID 155848631
(3R)-N-(3-methoxypropyl)-1-(6-methoxypyridazin-3-yl)piperidine-3-carboxamide
CID 97265102
(3S)-1-(6-chloropyridazin-3-yl)-N-(3-methoxypropyl)piperidine-3-carboxamide
CID 51983369

Frequently Asked Questions

What is the IUPAC name of (3R,4aR,8aS)-N-(2-methoxyethyl)-6-(6-methylpyridazin-3-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide?
The IUPAC name of (3R,4aR,8aS)-N-(2-methoxyethyl)-6-(6-methylpyridazin-3-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide (CID 97366413) is (3R,4aR,8aS)-N-(2-methoxyethyl)-6-(6-methylpyridazin-3-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide.
What is the SMILES notation for (3R,4aR,8aS)-N-(2-methoxyethyl)-6-(6-methylpyridazin-3-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide?
The canonical SMILES for (3R,4aR,8aS)-N-(2-methoxyethyl)-6-(6-methylpyridazin-3-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide is COCCNC(=O)[C@H]1CO[C@H]2CCN(c3ccc(C)nn3)C[C@H]2C1.
What is the InChIKey of (3R,4aR,8aS)-N-(2-methoxyethyl)-6-(6-methylpyridazin-3-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide?
The InChIKey is DSEMKVPNGRMEDD-KFWWJZLASA-N. The full InChI is InChI=1S/C17H26N4O3/c1-12-3-4-16(20-19-12)21-7-5-15-13(10-21)9-14(11-24-15)17(22)18-6-8-23-2/h3-4,13-15H,5-11H2,1-2H3,(H,18,22)/t13-,14-,15+/m1/s1.
What are the key properties of (3R,4aR,8aS)-N-(2-methoxyethyl)-6-(6-methylpyridazin-3-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide?
(3R,4aR,8aS)-N-(2-methoxyethyl)-6-(6-methylpyridazin-3-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide has a molecular weight of 334.42 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aR,8aS)-N-(2-methoxyethyl)-6-(6-methylpyridazin-3-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide is sourced from PubChem (CID 97366413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).