(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-quinoxalin-2-ylpiperidin-3-ol

C20H19N3O3 — CID 56705325

IUPAC(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-quinoxalin-2-ylpiperidin-3-ol
SMILESO[C@@H]1CN(c2cnc3ccccc3n2)CC[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C20H19N3O3/c24-17-11-23(20-10-21-15-3-1-2-4-16(15)22-20)8-7-14(17)13-5-6-18-19(9-13)26-12-25-18/h1-6,9-10,14,17,24H,7-8,11-12H2/t14-,17+/m0/s1
InChIKeyIWXOBUWLFCZKIW-WMLDXEAASA-N
MW349.39 g/mol
LogP2.71
Rot. Bonds2

About (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-quinoxalin-2-ylpiperidin-3-ol

(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-quinoxalin-2-ylpiperidin-3-ol (PubChem CID 56705325) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-quinoxalin-2-ylpiperidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-quinoxalin-2-ylpiperidin-3-ol
PubChem CID56705325
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-quinoxalin-2-ylpiperidin-3-ol
SMILESO[C@@H]1CN(c2cnc3ccccc3n2)CC[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C20H19N3O3/c24-17-11-23(20-10-21-15-3-1-2-4-16(15)22-20)8-7-14(17)13-5-6-18-19(9-13)26-12-25-18/h1-6,9-10,14,17,24H,7-8,11-12H2/t14-,17+/m0/s1
InChIKeyIWXOBUWLFCZKIW-WMLDXEAASA-N
XLogP2.71
TPSA67.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-quinoxalin-2-ylpiperidin-3-ol?
The IUPAC name of (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-quinoxalin-2-ylpiperidin-3-ol (CID 56705325) is (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-quinoxalin-2-ylpiperidin-3-ol.
What is the SMILES notation for (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-quinoxalin-2-ylpiperidin-3-ol?
The canonical SMILES for (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-quinoxalin-2-ylpiperidin-3-ol is O[C@@H]1CN(c2cnc3ccccc3n2)CC[C@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-quinoxalin-2-ylpiperidin-3-ol?
The InChIKey is IWXOBUWLFCZKIW-WMLDXEAASA-N. The full InChI is InChI=1S/C20H19N3O3/c24-17-11-23(20-10-21-15-3-1-2-4-16(15)22-20)8-7-14(17)13-5-6-18-19(9-13)26-12-25-18/h1-6,9-10,14,17,24H,7-8,11-12H2/t14-,17+/m0/s1.
What are the key properties of (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-quinoxalin-2-ylpiperidin-3-ol?
(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-quinoxalin-2-ylpiperidin-3-ol has a molecular weight of 349.39 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-quinoxalin-2-ylpiperidin-3-ol is sourced from PubChem (CID 56705325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).