2-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone

C18H22N4O — CID 95770227

IUPAC2-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
SMILESO=C(C[C@H]1CCc2ccccc21)N1CCC[C@H](n2cncn2)C1
InChIInChI=1S/C18H22N4O/c23-18(10-15-8-7-14-4-1-2-6-17(14)15)21-9-3-5-16(11-21)22-13-19-12-20-22/h1-2,4,6,12-13,15-16H,3,5,7-11H2/t15-,16+/m1/s1
InChIKeyVPUMQNBCWNDWIO-CVEARBPZSA-N
MW310.40 g/mol
LogP2.56
Rot. Bonds3

About 2-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone

2-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone (PubChem CID 95770227) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 2-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
PubChem CID95770227
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name2-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
SMILESO=C(C[C@H]1CCc2ccccc21)N1CCC[C@H](n2cncn2)C1
InChIInChI=1S/C18H22N4O/c23-18(10-15-8-7-14-4-1-2-6-17(14)15)21-9-3-5-16(11-21)22-13-19-12-20-22/h1-2,4,6,12-13,15-16H,3,5,7-11H2/t15-,16+/m1/s1
InChIKeyVPUMQNBCWNDWIO-CVEARBPZSA-N
XLogP2.56
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone (CID 95770227) is 2-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone is O=C(C[C@H]1CCc2ccccc21)N1CCC[C@H](n2cncn2)C1.
What is the InChIKey of 2-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone?
The InChIKey is VPUMQNBCWNDWIO-CVEARBPZSA-N. The full InChI is InChI=1S/C18H22N4O/c23-18(10-15-8-7-14-4-1-2-6-17(14)15)21-9-3-5-16(11-21)22-13-19-12-20-22/h1-2,4,6,12-13,15-16H,3,5,7-11H2/t15-,16+/m1/s1.
What are the key properties of 2-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone?
2-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone has a molecular weight of 310.40 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 95770227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).