5-[(1S)-3-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)propyl]cyclopentyl]-1H-pyridin-2-one

C21H25NO3 — CID 147413684

IUPAC5-[(1S)-3-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)propyl]cyclopentyl]-1H-pyridin-2-one
SMILESC[C@@H](CC1CC[C@H](c2ccc(=O)[nH]c2)C1)c1cccc2c1OCCO2
InChIInChI=1S/C21H25NO3/c1-14(18-3-2-4-19-21(18)25-10-9-24-19)11-15-5-6-16(12-15)17-7-8-20(23)22-13-17/h2-4,7-8,13-16H,5-6,9-12H2,1H3,(H,22,23)/t14-,15?,16-/m0/s1
InChIKeyDRCHDXVATONMKK-AQOJYXMDSA-N
MW339.44 g/mol
LogP4.22
Rot. Bonds4

About 5-[(1S)-3-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)propyl]cyclopentyl]-1H-pyridin-2-one

5-[(1S)-3-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)propyl]cyclopentyl]-1H-pyridin-2-one (PubChem CID 147413684) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 5-[(1S)-3-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)propyl]cyclopentyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[(1S)-3-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)propyl]cyclopentyl]-1H-pyridin-2-one
PubChem CID147413684
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name5-[(1S)-3-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)propyl]cyclopentyl]-1H-pyridin-2-one
SMILESC[C@@H](CC1CC[C@H](c2ccc(=O)[nH]c2)C1)c1cccc2c1OCCO2
InChIInChI=1S/C21H25NO3/c1-14(18-3-2-4-19-21(18)25-10-9-24-19)11-15-5-6-16(12-15)17-7-8-20(23)22-13-17/h2-4,7-8,13-16H,5-6,9-12H2,1H3,(H,22,23)/t14-,15?,16-/m0/s1
InChIKeyDRCHDXVATONMKK-AQOJYXMDSA-N
XLogP4.22
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-3-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)propyl]cyclopentyl]-1H-pyridin-2-one?
The IUPAC name of 5-[(1S)-3-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)propyl]cyclopentyl]-1H-pyridin-2-one (CID 147413684) is 5-[(1S)-3-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)propyl]cyclopentyl]-1H-pyridin-2-one.
What is the SMILES notation for 5-[(1S)-3-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)propyl]cyclopentyl]-1H-pyridin-2-one?
The canonical SMILES for 5-[(1S)-3-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)propyl]cyclopentyl]-1H-pyridin-2-one is C[C@@H](CC1CC[C@H](c2ccc(=O)[nH]c2)C1)c1cccc2c1OCCO2.
What is the InChIKey of 5-[(1S)-3-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)propyl]cyclopentyl]-1H-pyridin-2-one?
The InChIKey is DRCHDXVATONMKK-AQOJYXMDSA-N. The full InChI is InChI=1S/C21H25NO3/c1-14(18-3-2-4-19-21(18)25-10-9-24-19)11-15-5-6-16(12-15)17-7-8-20(23)22-13-17/h2-4,7-8,13-16H,5-6,9-12H2,1H3,(H,22,23)/t14-,15?,16-/m0/s1.
What are the key properties of 5-[(1S)-3-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)propyl]cyclopentyl]-1H-pyridin-2-one?
5-[(1S)-3-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)propyl]cyclopentyl]-1H-pyridin-2-one has a molecular weight of 339.44 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-3-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)propyl]cyclopentyl]-1H-pyridin-2-one is sourced from PubChem (CID 147413684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).