(3S)-3-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine

C20H24N2O2 — CID 66547960

IUPAC(3S)-3-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine
SMILESCC1CCN(Cc2ccc([C@H]3COc4cccnc4O3)cc2)CC1
InChIInChI=1S/C20H24N2O2/c1-15-8-11-22(12-9-15)13-16-4-6-17(7-5-16)19-14-23-18-3-2-10-21-20(18)24-19/h2-7,10,15,19H,8-9,11-14H2,1H3/t19-/m1/s1
InChIKeyORHLGADBGSQYGF-LJQANCHMSA-N
MW324.42 g/mol
LogP3.83
Rot. Bonds3

About (3S)-3-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine

(3S)-3-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine (PubChem CID 66547960) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is (3S)-3-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine.

Molecular Properties

Compound Name(3S)-3-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine
PubChem CID66547960
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name(3S)-3-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine
SMILESCC1CCN(Cc2ccc([C@H]3COc4cccnc4O3)cc2)CC1
InChIInChI=1S/C20H24N2O2/c1-15-8-11-22(12-9-15)13-16-4-6-17(7-5-16)19-14-23-18-3-2-10-21-20(18)24-19/h2-7,10,15,19H,8-9,11-14H2,1H3/t19-/m1/s1
InChIKeyORHLGADBGSQYGF-LJQANCHMSA-N
XLogP3.83
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine?
The IUPAC name of (3S)-3-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine (CID 66547960) is (3S)-3-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine.
What is the SMILES notation for (3S)-3-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine?
The canonical SMILES for (3S)-3-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine is CC1CCN(Cc2ccc([C@H]3COc4cccnc4O3)cc2)CC1.
What is the InChIKey of (3S)-3-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine?
The InChIKey is ORHLGADBGSQYGF-LJQANCHMSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-15-8-11-22(12-9-15)13-16-4-6-17(7-5-16)19-14-23-18-3-2-10-21-20(18)24-19/h2-7,10,15,19H,8-9,11-14H2,1H3/t19-/m1/s1.
What are the key properties of (3S)-3-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine?
(3S)-3-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine has a molecular weight of 324.42 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine is sourced from PubChem (CID 66547960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).