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

C19H24N4O2 — CID 124810934

IUPAC1-[(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
SMILESCc1nc([C@@H]2C[C@H]3CCN(C(=O)CCc4ccccc4)C[C@@H]3O2)n[nH]1
InChIInChI=1S/C19H24N4O2/c1-13-20-19(22-21-13)16-11-15-9-10-23(12-17(15)25-16)18(24)8-7-14-5-3-2-4-6-14/h2-6,15-17H,7-12H2,1H3,(H,20,21,22)/t15-,16+,17+/m1/s1
InChIKeyQLOCVVLWSFABFE-IKGGRYGDSA-N
MW340.43 g/mol
LogP2.42
Rot. Bonds4

About 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

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 (PubChem CID 124810934) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID124810934
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name1-[(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
SMILESCc1nc([C@@H]2C[C@H]3CCN(C(=O)CCc4ccccc4)C[C@@H]3O2)n[nH]1
InChIInChI=1S/C19H24N4O2/c1-13-20-19(22-21-13)16-11-15-9-10-23(12-17(15)25-16)18(24)8-7-14-5-3-2-4-6-14/h2-6,15-17H,7-12H2,1H3,(H,20,21,22)/t15-,16+,17+/m1/s1
InChIKeyQLOCVVLWSFABFE-IKGGRYGDSA-N
XLogP2.42
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 ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc([C@@H]2C[C@H]3CCN(C(=O)CCc4ccccc4)C[C@@H]3O2)n[nH]1.
What is the InChIKey of 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?
The InChIKey is QLOCVVLWSFABFE-IKGGRYGDSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-13-20-19(22-21-13)16-11-15-9-10-23(12-17(15)25-16)18(24)8-7-14-5-3-2-4-6-14/h2-6,15-17H,7-12H2,1H3,(H,20,21,22)/t15-,16+,17+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 340.43 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124810934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).