[6-(5,6-dichloro-1,3-benzodioxol-4-yl)-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol

C21H23Cl2N3O4 — CID 138553084

IUPAC[6-(5,6-dichloro-1,3-benzodioxol-4-yl)-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol
SMILESC[C@H]1CC2(CCN(c3ncc(-c4c(Cl)c(Cl)cc5c4OCO5)nc3CO)CC2)CO1
InChIInChI=1S/C21H23Cl2N3O4/c1-12-7-21(10-28-12)2-4-26(5-3-21)20-15(9-27)25-14(8-24-20)17-18(23)13(22)6-16-19(17)30-11-29-16/h6,8,12,27H,2-5,7,9-11H2,1H3/t12-/m0/s1
InChIKeyXXAGQPHUEMTMAU-LBPRGKRZSA-N
MW452.34 g/mol
LogP4.07
Rot. Bonds3

About [6-(5,6-dichloro-1,3-benzodioxol-4-yl)-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol

[6-(5,6-dichloro-1,3-benzodioxol-4-yl)-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol (PubChem CID 138553084) has the molecular formula C21H23Cl2N3O4 and a molecular weight of 452.34 g/mol. Its IUPAC name is [6-(5,6-dichloro-1,3-benzodioxol-4-yl)-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol.

Molecular Properties

Compound Name[6-(5,6-dichloro-1,3-benzodioxol-4-yl)-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol
PubChem CID138553084
Molecular FormulaC21H23Cl2N3O4
Molecular Weight452.34 g/mol
Exact Mass451.11
IUPAC Name[6-(5,6-dichloro-1,3-benzodioxol-4-yl)-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol
SMILESC[C@H]1CC2(CCN(c3ncc(-c4c(Cl)c(Cl)cc5c4OCO5)nc3CO)CC2)CO1
InChIInChI=1S/C21H23Cl2N3O4/c1-12-7-21(10-28-12)2-4-26(5-3-21)20-15(9-27)25-14(8-24-20)17-18(23)13(22)6-16-19(17)30-11-29-16/h6,8,12,27H,2-5,7,9-11H2,1H3/t12-/m0/s1
InChIKeyXXAGQPHUEMTMAU-LBPRGKRZSA-N
XLogP4.07
TPSA76.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.34
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [6-(5,6-dichloro-1,3-benzodioxol-4-yl)-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-(5,6-dichloro-1,3-benzodioxol-4-yl)-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol?
The IUPAC name of [6-(5,6-dichloro-1,3-benzodioxol-4-yl)-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol (CID 138553084) is [6-(5,6-dichloro-1,3-benzodioxol-4-yl)-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol.
What is the SMILES notation for [6-(5,6-dichloro-1,3-benzodioxol-4-yl)-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol?
The canonical SMILES for [6-(5,6-dichloro-1,3-benzodioxol-4-yl)-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol is C[C@H]1CC2(CCN(c3ncc(-c4c(Cl)c(Cl)cc5c4OCO5)nc3CO)CC2)CO1.
What is the InChIKey of [6-(5,6-dichloro-1,3-benzodioxol-4-yl)-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol?
The InChIKey is XXAGQPHUEMTMAU-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H23Cl2N3O4/c1-12-7-21(10-28-12)2-4-26(5-3-21)20-15(9-27)25-14(8-24-20)17-18(23)13(22)6-16-19(17)30-11-29-16/h6,8,12,27H,2-5,7,9-11H2,1H3/t12-/m0/s1.
What are the key properties of [6-(5,6-dichloro-1,3-benzodioxol-4-yl)-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol?
[6-(5,6-dichloro-1,3-benzodioxol-4-yl)-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol has a molecular weight of 452.34 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(5,6-dichloro-1,3-benzodioxol-4-yl)-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol is sourced from PubChem (CID 138553084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).