[(2R,3aS,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(oxan-4-yl)methanone

C16H24N4O3 — CID 97369638

IUPAC[(2R,3aS,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(oxan-4-yl)methanone
SMILESCc1nc([C@H]2C[C@@H]3CCN(C(=O)C4CCOCC4)C[C@H]3O2)n[nH]1
InChIInChI=1S/C16H24N4O3/c1-10-17-15(19-18-10)13-8-12-2-5-20(9-14(12)23-13)16(21)11-3-6-22-7-4-11/h11-14H,2-9H2,1H3,(H,17,18,19)/t12-,13+,14+/m0/s1
InChIKeyIGDOAPZJUPPJOY-BFHYXJOUSA-N
MW320.39 g/mol
LogP1.22
Rot. Bonds2

About [(2R,3aS,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(oxan-4-yl)methanone

[(2R,3aS,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(oxan-4-yl)methanone (PubChem CID 97369638) has the molecular formula C16H24N4O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is [(2R,3aS,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[(2R,3aS,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(oxan-4-yl)methanone
PubChem CID97369638
Molecular FormulaC16H24N4O3
Molecular Weight320.39 g/mol
Exact Mass320.18
IUPAC Name[(2R,3aS,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(oxan-4-yl)methanone
SMILESCc1nc([C@H]2C[C@@H]3CCN(C(=O)C4CCOCC4)C[C@H]3O2)n[nH]1
InChIInChI=1S/C16H24N4O3/c1-10-17-15(19-18-10)13-8-12-2-5-20(9-14(12)23-13)16(21)11-3-6-22-7-4-11/h11-14H,2-9H2,1H3,(H,17,18,19)/t12-,13+,14+/m0/s1
InChIKeyIGDOAPZJUPPJOY-BFHYXJOUSA-N
XLogP1.22
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R,3aS,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(oxan-4-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

1-(2-methoxyethyl)-5-[3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]piperidin-2-one
CID 74241633
(5S)-1-(2-methoxyethyl)-5-[5-(oxan-4-yl)-1H-1,2,4-triazol-3-yl]piperidin-2-one
CID 97926274
tert-butyl 4-[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
CID 66486984
1-[4-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholine-4-carbonyl]piperidin-1-yl]ethanone
CID 71872866
1-[4-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholine-4-carbonyl]piperidin-1-yl]ethanone
CID 71872933
[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-(oxan-4-yl)methanone
CID 72123543
9-[(3-methyl-1H-1,2,4-triazol-5-yl)acetyl]-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72870704
2-cyclohexyloxy-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one
CID 75380674
[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-(oxan-4-yl)methanone
CID 96100106
[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-(oxan-4-yl)methanone
CID 96100107
1-[4-[(2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholine-4-carbonyl]piperidin-1-yl]ethanone
CID 96996774
1-[4-[(2R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholine-4-carbonyl]piperidin-1-yl]ethanone
CID 96996775

Frequently Asked Questions

What is the IUPAC name of [(2R,3aS,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(oxan-4-yl)methanone?
The IUPAC name of [(2R,3aS,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(oxan-4-yl)methanone (CID 97369638) is [(2R,3aS,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [(2R,3aS,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [(2R,3aS,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(oxan-4-yl)methanone is Cc1nc([C@H]2C[C@@H]3CCN(C(=O)C4CCOCC4)C[C@H]3O2)n[nH]1.
What is the InChIKey of [(2R,3aS,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(oxan-4-yl)methanone?
The InChIKey is IGDOAPZJUPPJOY-BFHYXJOUSA-N. The full InChI is InChI=1S/C16H24N4O3/c1-10-17-15(19-18-10)13-8-12-2-5-20(9-14(12)23-13)16(21)11-3-6-22-7-4-11/h11-14H,2-9H2,1H3,(H,17,18,19)/t12-,13+,14+/m0/s1.
What are the key properties of [(2R,3aS,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(oxan-4-yl)methanone?
[(2R,3aS,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(oxan-4-yl)methanone has a molecular weight of 320.39 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3aS,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 97369638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).