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

C19H24N4O3 — CID 97475523

IUPAC1-[(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
SMILESCc1nc(C[C@@H]2OC[C@H]3CN(C(=O)COc4ccccc4)CC[C@H]32)n[nH]1
InChIInChI=1S/C19H24N4O3/c1-13-20-18(22-21-13)9-17-16-7-8-23(10-14(16)11-26-17)19(24)12-25-15-5-3-2-4-6-15/h2-6,14,16-17H,7-12H2,1H3,(H,20,21,22)/t14-,16-,17+/m1/s1
InChIKeyVUZXNQMSQCPXRA-OIISXLGYSA-N
MW356.43 g/mol
LogP1.60
Rot. Bonds5

About 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

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 (PubChem CID 97475523) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID97475523
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name1-[(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
SMILESCc1nc(C[C@@H]2OC[C@H]3CN(C(=O)COc4ccccc4)CC[C@H]32)n[nH]1
InChIInChI=1S/C19H24N4O3/c1-13-20-18(22-21-13)9-17-16-7-8-23(10-14(16)11-26-17)19(24)12-25-15-5-3-2-4-6-15/h2-6,14,16-17H,7-12H2,1H3,(H,20,21,22)/t14-,16-,17+/m1/s1
InChIKeyVUZXNQMSQCPXRA-OIISXLGYSA-N
XLogP1.60
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

[(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
(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
1-[(1S,3aR,7aR)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-ethoxyethanone
CID 97485285
1-(3-methoxypyrrolidin-1-yl)-2-phenoxyethanone
CID 108730501
1-[3-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]pyrrolidin-1-yl]-2-phenoxyethanone
CID 167912396
1-[(3aR,4R,6aS)-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-phenoxyethanone
CID 110131214
1-[(3R)-3-methylpiperidin-1-yl]-2-phenoxyethanone
CID 40543103
1-[4-(4-methylanilino)piperidin-1-yl]-2-phenoxyethanone
CID 3973578
4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-N-phenylpiperidine-1-carboxamide
CID 110196463
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 62069426
1-[(5aS,9aR)-4-ethyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-phenoxyethanone
CID 124831033
1-[3-[(4-methyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]-2-phenoxyethanone
CID 110106586

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(C[C@@H]2OC[C@H]3CN(C(=O)COc4ccccc4)CC[C@H]32)n[nH]1.
What is the InChIKey of 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?
The InChIKey is VUZXNQMSQCPXRA-OIISXLGYSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-13-20-18(22-21-13)9-17-16-7-8-23(10-14(16)11-26-17)19(24)12-25-15-5-3-2-4-6-15/h2-6,14,16-17H,7-12H2,1H3,(H,20,21,22)/t14-,16-,17+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 356.43 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 97475523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).