[6-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-3-pyridinyl]methanol

C19H23N3O3 — CID 118911219

IUPAC[6-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-3-pyridinyl]methanol
SMILESC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccc(CO)cn2)CC1
InChIInChI=1S/C19H23N3O3/c1-14(16-3-4-17-18(10-16)25-13-24-17)21-6-8-22(9-7-21)19-5-2-15(12-23)11-20-19/h2-5,10-11,14,23H,6-9,12-13H2,1H3/t14-/m0/s1
InChIKeyXPRBZSSRUOEIPN-AWEZNQCLSA-N
MW341.41 g/mol
LogP2.19
Rot. Bonds4

About [6-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-3-pyridinyl]methanol

[6-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-3-pyridinyl]methanol (PubChem CID 118911219) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is [6-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-3-pyridinyl]methanol.

Molecular Properties

Compound Name[6-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-3-pyridinyl]methanol
PubChem CID118911219
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name[6-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-3-pyridinyl]methanol
SMILESC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccc(CO)cn2)CC1
InChIInChI=1S/C19H23N3O3/c1-14(16-3-4-17-18(10-16)25-13-24-17)21-6-8-22(9-7-21)19-5-2-15(12-23)11-20-19/h2-5,10-11,14,23H,6-9,12-13H2,1H3/t14-/m0/s1
InChIKeyXPRBZSSRUOEIPN-AWEZNQCLSA-N
XLogP2.19
TPSA58.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-3-pyridinyl]methanol?
The IUPAC name of [6-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-3-pyridinyl]methanol (CID 118911219) is [6-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-3-pyridinyl]methanol.
What is the SMILES notation for [6-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-3-pyridinyl]methanol?
The canonical SMILES for [6-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-3-pyridinyl]methanol is C[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccc(CO)cn2)CC1.
What is the InChIKey of [6-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-3-pyridinyl]methanol?
The InChIKey is XPRBZSSRUOEIPN-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-14(16-3-4-17-18(10-16)25-13-24-17)21-6-8-22(9-7-21)19-5-2-15(12-23)11-20-19/h2-5,10-11,14,23H,6-9,12-13H2,1H3/t14-/m0/s1.
What are the key properties of [6-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-3-pyridinyl]methanol?
[6-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-3-pyridinyl]methanol has a molecular weight of 341.41 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-3-pyridinyl]methanol is sourced from PubChem (CID 118911219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).