[(1R,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyridazin-4-ylmethanone

C16H20N6O2 — CID 97482477

IUPAC[(1R,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyridazin-4-ylmethanone
SMILESCc1nc(C[C@H]2OC[C@H]3CN(C(=O)c4ccnnc4)CC[C@H]32)n[nH]1
InChIInChI=1S/C16H20N6O2/c1-10-19-15(21-20-10)6-14-13-3-5-22(8-12(13)9-24-14)16(23)11-2-4-17-18-7-11/h2,4,7,12-14H,3,5-6,8-9H2,1H3,(H,19,20,21)/t12-,13-,14-/m1/s1
InChIKeyKWGDOTVNVHPZDE-MGPQQGTHSA-N
MW328.38 g/mol
LogP0.62
Rot. Bonds3

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

[(1R,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyridazin-4-ylmethanone (PubChem CID 97482477) has the molecular formula C16H20N6O2 and a molecular weight of 328.38 g/mol. Its IUPAC name is [(1R,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyridazin-4-ylmethanone.

Molecular Properties

Compound Name[(1R,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyridazin-4-ylmethanone
PubChem CID97482477
Molecular FormulaC16H20N6O2
Molecular Weight328.38 g/mol
Exact Mass328.16
IUPAC Name[(1R,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyridazin-4-ylmethanone
SMILESCc1nc(C[C@H]2OC[C@H]3CN(C(=O)c4ccnnc4)CC[C@H]32)n[nH]1
InChIInChI=1S/C16H20N6O2/c1-10-19-15(21-20-10)6-14-13-3-5-22(8-12(13)9-24-14)16(23)11-2-4-17-18-7-11/h2,4,7,12-14H,3,5-6,8-9H2,1H3,(H,19,20,21)/t12-,13-,14-/m1/s1
InChIKeyKWGDOTVNVHPZDE-MGPQQGTHSA-N
XLogP0.62
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

1-[(1S,3aS,7aS)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-phenylethanone
CID 124813156
1-[(1S,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-phenoxyethanone
CID 97475523
N-[[(1R,3aS,7aS)-5-(pyridazine-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide
CID 97365058
(1R,3aR,7aR)-5-[(5-methylfuran-2-yl)methyl]-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
CID 155836305
(1S,3aR,7aR)-5-(furan-2-ylmethyl)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
CID 155843127
N-[[(3R,3aS,7aS)-5-(pyridazine-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide
CID 124783758
[(1S,3aS,7aS)-1-ethyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(2,6-dimethyl-4-pyridinyl)methanone
CID 124819457
[3-(methylamino)pyrrolidin-1-yl]-pyridazin-4-ylmethanone
CID 104671679
(3-bromopyrrolidin-1-yl)-pyridazin-4-ylmethanone
CID 104672542
[(1R,3aS,7aS)-1-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1,3-benzodioxol-5-yl)methanone
CID 97387999
[(1S,3aR,7aR)-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155830188
[(1R,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(5-methylfuran-2-yl)methanone
CID 97459906

Frequently Asked Questions

What is the IUPAC name of [(1R,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyridazin-4-ylmethanone?
The IUPAC name of [(1R,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyridazin-4-ylmethanone (CID 97482477) is [(1R,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyridazin-4-ylmethanone.
What is the SMILES notation for [(1R,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyridazin-4-ylmethanone?
The canonical SMILES for [(1R,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyridazin-4-ylmethanone is Cc1nc(C[C@H]2OC[C@H]3CN(C(=O)c4ccnnc4)CC[C@H]32)n[nH]1.
What is the InChIKey of [(1R,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyridazin-4-ylmethanone?
The InChIKey is KWGDOTVNVHPZDE-MGPQQGTHSA-N. The full InChI is InChI=1S/C16H20N6O2/c1-10-19-15(21-20-10)6-14-13-3-5-22(8-12(13)9-24-14)16(23)11-2-4-17-18-7-11/h2,4,7,12-14H,3,5-6,8-9H2,1H3,(H,19,20,21)/t12-,13-,14-/m1/s1.
What are the key properties of [(1R,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyridazin-4-ylmethanone?
[(1R,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyridazin-4-ylmethanone has a molecular weight of 328.38 g/mol, XLogP of 0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyridazin-4-ylmethanone is sourced from PubChem (CID 97482477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).