(2S,3aS,7aS)-6-(2-ethoxyethyl)-N-[(5-methylpyrazin-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide

C18H28N4O3 — CID 97388599

IUPAC(2S,3aS,7aS)-6-(2-ethoxyethyl)-N-[(5-methylpyrazin-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
SMILESCCOCCN1CC[C@H]2C[C@@H](C(=O)NCc3cnc(C)cn3)O[C@@H]2C1
InChIInChI=1S/C18H28N4O3/c1-3-24-7-6-22-5-4-14-8-16(25-17(14)12-22)18(23)21-11-15-10-19-13(2)9-20-15/h9-10,14,16-17H,3-8,11-12H2,1-2H3,(H,21,23)/t14-,16-,17+/m0/s1
InChIKeyTUPYLAUEGIDOQT-BHYGNILZSA-N
MW348.45 g/mol
LogP0.92
Rot. Bonds7

About (2S,3aS,7aS)-6-(2-ethoxyethyl)-N-[(5-methylpyrazin-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide

(2S,3aS,7aS)-6-(2-ethoxyethyl)-N-[(5-methylpyrazin-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide (PubChem CID 97388599) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is (2S,3aS,7aS)-6-(2-ethoxyethyl)-N-[(5-methylpyrazin-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound Name(2S,3aS,7aS)-6-(2-ethoxyethyl)-N-[(5-methylpyrazin-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
PubChem CID97388599
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name(2S,3aS,7aS)-6-(2-ethoxyethyl)-N-[(5-methylpyrazin-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
SMILESCCOCCN1CC[C@H]2C[C@@H](C(=O)NCc3cnc(C)cn3)O[C@@H]2C1
InChIInChI=1S/C18H28N4O3/c1-3-24-7-6-22-5-4-14-8-16(25-17(14)12-22)18(23)21-11-15-10-19-13(2)9-20-15/h9-10,14,16-17H,3-8,11-12H2,1-2H3,(H,21,23)/t14-,16-,17+/m0/s1
InChIKeyTUPYLAUEGIDOQT-BHYGNILZSA-N
XLogP0.92
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,3aS,7aS)-6-(2-ethoxyethyl)-N-[(5-methylpyrazin-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide with MolForge

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Related Compounds

2-[(3aR,7S,7aS)-2-cyclobutyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-[(5-methylpyrazin-2-yl)methyl]acetamide
CID 97387676
(2S,3aS,7aS)-6-(1-fluorocyclopropanecarbonyl)-N-[(5-methylpyrazin-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 131689390
(2R,3aS,7aS)-6-(cyclobutylmethyl)-N-[(5-methylpyrazin-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155824237
(2R,3aS,7aS)-N-[(5-methylpyrazin-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydrofuro[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155837006
(2S,3aS,7aS)-6-(2-ethoxyethyl)-N-[(5-methylpyrazin-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155840303
(2R,3aS,7aS)-6-cyclopentyl-N-[(5-methylpyrazin-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155841137
(2R,3aS,7aS)-6-cyclobutyl-N-[(5-methylpyrazin-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155850097
2-[(5-Methylpyrazin-2-yl)methyl]-9-[(2-methyltetrahydrofuran-2-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72879389
5-(aminomethyl)-N-[(5-methylpyrazin-2-yl)methyl]oxolane-2-carboxamide
CID 80009681
9-[(2S)-2-methyloxolane-2-carbonyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97127930
9-[(2R)-2-methyloxolane-2-carbonyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97127931
rel-(2R,3aS,7aS)-N-((5-methylpyrazin-2-yl)methyl)octahydrofuro[2,3-c]pyridine-2-carboxamide
CID 97366567

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-6-(2-ethoxyethyl)-N-[(5-methylpyrazin-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide?
The IUPAC name of (2S,3aS,7aS)-6-(2-ethoxyethyl)-N-[(5-methylpyrazin-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide (CID 97388599) is (2S,3aS,7aS)-6-(2-ethoxyethyl)-N-[(5-methylpyrazin-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide.
What is the SMILES notation for (2S,3aS,7aS)-6-(2-ethoxyethyl)-N-[(5-methylpyrazin-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for (2S,3aS,7aS)-6-(2-ethoxyethyl)-N-[(5-methylpyrazin-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide is CCOCCN1CC[C@H]2C[C@@H](C(=O)NCc3cnc(C)cn3)O[C@@H]2C1.
What is the InChIKey of (2S,3aS,7aS)-6-(2-ethoxyethyl)-N-[(5-methylpyrazin-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide?
The InChIKey is TUPYLAUEGIDOQT-BHYGNILZSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-3-24-7-6-22-5-4-14-8-16(25-17(14)12-22)18(23)21-11-15-10-19-13(2)9-20-15/h9-10,14,16-17H,3-8,11-12H2,1-2H3,(H,21,23)/t14-,16-,17+/m0/s1.
What are the key properties of (2S,3aS,7aS)-6-(2-ethoxyethyl)-N-[(5-methylpyrazin-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide?
(2S,3aS,7aS)-6-(2-ethoxyethyl)-N-[(5-methylpyrazin-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide has a molecular weight of 348.45 g/mol, XLogP of 0.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aS)-6-(2-ethoxyethyl)-N-[(5-methylpyrazin-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 97388599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).