N-[[(3R,3aS,7aS)-5-(furan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1,2-oxazole-5-carboxamide

C17H21N3O4 — CID 124780347

IUPACN-[[(3R,3aS,7aS)-5-(furan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1,2-oxazole-5-carboxamide
SMILESO=C(NC[C@@H]1OC[C@H]2CCN(Cc3ccco3)C[C@H]21)c1ccno1
InChIInChI=1S/C17H21N3O4/c21-17(15-3-5-19-24-15)18-8-16-14-10-20(6-4-12(14)11-23-16)9-13-2-1-7-22-13/h1-3,5,7,12,14,16H,4,6,8-11H2,(H,18,21)/t12-,14-,16+/m1/s1
InChIKeyIKLJIUKZGYIPQK-XPKDYRNWSA-N
MW331.37 g/mol
LogP1.53
Rot. Bonds5

About N-[[(3R,3aS,7aS)-5-(furan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1,2-oxazole-5-carboxamide

N-[[(3R,3aS,7aS)-5-(furan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1,2-oxazole-5-carboxamide (PubChem CID 124780347) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is N-[[(3R,3aS,7aS)-5-(furan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[[(3R,3aS,7aS)-5-(furan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1,2-oxazole-5-carboxamide
PubChem CID124780347
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC NameN-[[(3R,3aS,7aS)-5-(furan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1,2-oxazole-5-carboxamide
SMILESO=C(NC[C@@H]1OC[C@H]2CCN(Cc3ccco3)C[C@H]21)c1ccno1
InChIInChI=1S/C17H21N3O4/c21-17(15-3-5-19-24-15)18-8-16-14-10-20(6-4-12(14)11-23-16)9-13-2-1-7-22-13/h1-3,5,7,12,14,16H,4,6,8-11H2,(H,18,21)/t12-,14-,16+/m1/s1
InChIKeyIKLJIUKZGYIPQK-XPKDYRNWSA-N
XLogP1.53
TPSA80.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[(3R,3aS,7aS)-5-(furan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1,2-oxazole-5-carboxamide with MolForge

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Related Compounds

N-[[(3S,3aR,7aR)-5-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1,2-oxazole-5-carboxamide
CID 97379028
N-[[(3S,3aR,7aR)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155829564
N-[[(3S,3aR,7aR)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]furan-2-carboxamide
CID 124817615
N-[[(3R,3aS,7aR)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]furan-2-carboxamide
CID 125244694
N-[[(3S,3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydrofuro[3,4-c]pyridin-3-yl]methyl]-1,2-oxazole-5-carboxamide
CID 124548013
N-[[(1R,3aR,7aR)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]furan-2-carboxamide
CID 124780598
N-[[(1R,3aR,7aR)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]furan-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155853510
N-[[(3R,3aS,7aR)-5-[(4-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]cyclopropanecarboxamide
CID 134689939
2-[(1R,3aR,7aR)-5-(furan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-pyridin-3-ylacetamide;bis(2,2,2-trifluoroacetic acid)
CID 155842866
1-[(3S,3aR,7aR)-5-[(5-methylfuran-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N-(furan-2-ylmethyl)-N-methylmethanamine
CID 97379037
1-[(3S,3aR,7aR)-5-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N-(furan-2-ylmethyl)-N-methylmethanamine
CID 97379041
1-[(3R,3aS,7aS)-5-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N-(furan-2-ylmethyl)-N-methylmethanamine
CID 124803283

Frequently Asked Questions

What is the IUPAC name of N-[[(3R,3aS,7aS)-5-(furan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[[(3R,3aS,7aS)-5-(furan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1,2-oxazole-5-carboxamide (CID 124780347) is N-[[(3R,3aS,7aS)-5-(furan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[[(3R,3aS,7aS)-5-(furan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[[(3R,3aS,7aS)-5-(furan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1,2-oxazole-5-carboxamide is O=C(NC[C@@H]1OC[C@H]2CCN(Cc3ccco3)C[C@H]21)c1ccno1.
What is the InChIKey of N-[[(3R,3aS,7aS)-5-(furan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1,2-oxazole-5-carboxamide?
The InChIKey is IKLJIUKZGYIPQK-XPKDYRNWSA-N. The full InChI is InChI=1S/C17H21N3O4/c21-17(15-3-5-19-24-15)18-8-16-14-10-20(6-4-12(14)11-23-16)9-13-2-1-7-22-13/h1-3,5,7,12,14,16H,4,6,8-11H2,(H,18,21)/t12-,14-,16+/m1/s1.
What are the key properties of N-[[(3R,3aS,7aS)-5-(furan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1,2-oxazole-5-carboxamide?
N-[[(3R,3aS,7aS)-5-(furan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1,2-oxazole-5-carboxamide has a molecular weight of 331.37 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,3aS,7aS)-5-(furan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 124780347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).