1-[[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]-phenylmethyl]piperidin-4-ol

C19H22N2O3 — CID 175787520

IUPAC1-[[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]-phenylmethyl]piperidin-4-ol
SMILESOC1CCN(C(c2ccccc2)[C@H]2COc3cccnc3O2)CC1
InChIInChI=1S/C19H22N2O3/c22-15-8-11-21(12-9-15)18(14-5-2-1-3-6-14)17-13-23-16-7-4-10-20-19(16)24-17/h1-7,10,15,17-18,22H,8-9,11-13H2/t17-,18?/m1/s1
InChIKeyMFRGTMFESFNSEQ-QNSVNVJESA-N
MW326.40 g/mol
LogP2.42
Rot. Bonds3

About 1-[[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]-phenylmethyl]piperidin-4-ol

1-[[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]-phenylmethyl]piperidin-4-ol (PubChem CID 175787520) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is 1-[[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]-phenylmethyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]-phenylmethyl]piperidin-4-ol
PubChem CID175787520
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name1-[[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]-phenylmethyl]piperidin-4-ol
SMILESOC1CCN(C(c2ccccc2)[C@H]2COc3cccnc3O2)CC1
InChIInChI=1S/C19H22N2O3/c22-15-8-11-21(12-9-15)18(14-5-2-1-3-6-14)17-13-23-16-7-4-10-20-19(16)24-17/h1-7,10,15,17-18,22H,8-9,11-13H2/t17-,18?/m1/s1
InChIKeyMFRGTMFESFNSEQ-QNSVNVJESA-N
XLogP2.42
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]-phenylmethyl]piperidin-4-ol?
The IUPAC name of 1-[[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]-phenylmethyl]piperidin-4-ol (CID 175787520) is 1-[[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]-phenylmethyl]piperidin-4-ol.
What is the SMILES notation for 1-[[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]-phenylmethyl]piperidin-4-ol?
The canonical SMILES for 1-[[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]-phenylmethyl]piperidin-4-ol is OC1CCN(C(c2ccccc2)[C@H]2COc3cccnc3O2)CC1.
What is the InChIKey of 1-[[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]-phenylmethyl]piperidin-4-ol?
The InChIKey is MFRGTMFESFNSEQ-QNSVNVJESA-N. The full InChI is InChI=1S/C19H22N2O3/c22-15-8-11-21(12-9-15)18(14-5-2-1-3-6-14)17-13-23-16-7-4-10-20-19(16)24-17/h1-7,10,15,17-18,22H,8-9,11-13H2/t17-,18?/m1/s1.
What are the key properties of 1-[[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]-phenylmethyl]piperidin-4-ol?
1-[[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]-phenylmethyl]piperidin-4-ol has a molecular weight of 326.40 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]-phenylmethyl]piperidin-4-ol is sourced from PubChem (CID 175787520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).