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

C19H24N4O2 — CID 124813156

IUPAC1-[(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
SMILESCc1nc(C[C@@H]2OC[C@@H]3CN(C(=O)Cc4ccccc4)CC[C@@H]32)n[nH]1
InChIInChI=1S/C19H24N4O2/c1-13-20-18(22-21-13)10-17-16-7-8-23(11-15(16)12-25-17)19(24)9-14-5-3-2-4-6-14/h2-6,15-17H,7-12H2,1H3,(H,20,21,22)/t15-,16-,17-/m0/s1
InChIKeyZKHPRYFVGPNLHS-ULQDDVLXSA-N
MW340.43 g/mol
LogP1.76
Rot. Bonds4

About 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

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 (PubChem CID 124813156) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID124813156
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name1-[(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
SMILESCc1nc(C[C@@H]2OC[C@@H]3CN(C(=O)Cc4ccccc4)CC[C@@H]32)n[nH]1
InChIInChI=1S/C19H24N4O2/c1-13-20-18(22-21-13)10-17-16-7-8-23(11-15(16)12-25-17)19(24)9-14-5-3-2-4-6-14/h2-6,15-17H,7-12H2,1H3,(H,20,21,22)/t15-,16-,17-/m0/s1
InChIKeyZKHPRYFVGPNLHS-ULQDDVLXSA-N
XLogP1.76
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
[(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
(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
(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-[(3R)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone
CID 97130234
1-[(1R,3aS,7aS)-1-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-thiophen-3-ylethanone
CID 97365057
4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-N-phenylpiperidine-1-carboxamide
CID 110196463
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-[(3S)-3-benzoylpiperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
CID 95225274
1-[(1S,3aR,7aR)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-(cyclohexen-1-yl)ethanone
CID 97477272
1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-phenylethanone
CID 174895598
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(C[C@@H]2OC[C@@H]3CN(C(=O)Cc4ccccc4)CC[C@@H]32)n[nH]1.
What is the InChIKey of 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?
The InChIKey is ZKHPRYFVGPNLHS-ULQDDVLXSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-13-20-18(22-21-13)10-17-16-7-8-23(11-15(16)12-25-17)19(24)9-14-5-3-2-4-6-14/h2-6,15-17H,7-12H2,1H3,(H,20,21,22)/t15-,16-,17-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 340.43 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124813156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).