[(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]-(2,5-dimethylfuran-3-yl)methanone

C17H22N4O3 — CID 97369627

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]-(2,5-dimethylfuran-3-yl)methanone
SMILESCc1nc([C@H]2C[C@@H]3CCN(C(=O)c4cc(C)oc4C)C[C@H]3O2)n[nH]1
InChIInChI=1S/C17H22N4O3/c1-9-6-13(10(2)23-9)17(22)21-5-4-12-7-14(24-15(12)8-21)16-18-11(3)19-20-16/h6,12,14-15H,4-5,7-8H2,1-3H3,(H,18,19,20)/t12-,14+,15+/m0/s1
InChIKeyKZOAHFQZMVMJCA-NWANDNLSSA-N
MW330.39 g/mol
LogP2.32
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]-(2,5-dimethylfuran-3-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]-(2,5-dimethylfuran-3-yl)methanone (PubChem CID 97369627) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 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]-(2,5-dimethylfuran-3-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]-(2,5-dimethylfuran-3-yl)methanone
PubChem CID97369627
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
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]-(2,5-dimethylfuran-3-yl)methanone
SMILESCc1nc([C@H]2C[C@@H]3CCN(C(=O)c4cc(C)oc4C)C[C@H]3O2)n[nH]1
InChIInChI=1S/C17H22N4O3/c1-9-6-13(10(2)23-9)17(22)21-5-4-12-7-14(24-15(12)8-21)16-18-11(3)19-20-16/h6,12,14-15H,4-5,7-8H2,1-3H3,(H,18,19,20)/t12-,14+,15+/m0/s1
InChIKeyKZOAHFQZMVMJCA-NWANDNLSSA-N
XLogP2.32
TPSA84.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.32
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]-(2,5-dimethylfuran-3-yl)methanone with MolForge

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Related Compounds

[(2S,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]-(cyclopenten-1-yl)methanone
CID 97392726
[(2R,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]-(5,6-dimethylpyrimidin-4-yl)methanone
CID 131690054
[(2R,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]-(5-methoxypyrimidin-2-yl)methanone
CID 131689293
1-[(2S,3aR,7aR)-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]-3-phenylpropan-1-one
CID 124810934
(2S,3aR,7aR)-6-(cyclopropylmethyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
CID 124811775
(2,5-dimethylfuran-3-yl)-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone
CID 97004395
(2,5-dimethylfuran-3-yl)-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone
CID 97004396
(2S,3aR,7aR)-6-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
CID 133139624
(2S,3aR,7aR)-6-(6-methoxypyrimidin-4-yl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
CID 125193619
(2S,3aR,7aR)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-6-(thiophen-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
CID 124806411
[(2R,3aR,7aR)-2-(4-methyl-1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 133139611
(2,5-dimethylfuran-3-yl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63259463

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]-(2,5-dimethylfuran-3-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]-(2,5-dimethylfuran-3-yl)methanone (CID 97369627) 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]-(2,5-dimethylfuran-3-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]-(2,5-dimethylfuran-3-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]-(2,5-dimethylfuran-3-yl)methanone is Cc1nc([C@H]2C[C@@H]3CCN(C(=O)c4cc(C)oc4C)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]-(2,5-dimethylfuran-3-yl)methanone?
The InChIKey is KZOAHFQZMVMJCA-NWANDNLSSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-9-6-13(10(2)23-9)17(22)21-5-4-12-7-14(24-15(12)8-21)16-18-11(3)19-20-16/h6,12,14-15H,4-5,7-8H2,1-3H3,(H,18,19,20)/t12-,14+,15+/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]-(2,5-dimethylfuran-3-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]-(2,5-dimethylfuran-3-yl)methanone has a molecular weight of 330.39 g/mol, XLogP of 2.32, 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]-(2,5-dimethylfuran-3-yl)methanone is sourced from PubChem (CID 97369627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).