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

C21H24Cl2N4O4 — CID 138544579

IUPAC[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(5,6-dichloro-1,3-benzodioxol-4-yl)pyrazin-2-yl]methanol
SMILESC[C@@H]1OCC2(CCN(c3ncc(-c4c(Cl)c(Cl)cc5c4OCO5)nc3CO)CC2)[C@@H]1N
InChIInChI=1S/C21H24Cl2N4O4/c1-11-19(24)21(9-29-11)2-4-27(5-3-21)20-14(8-28)26-13(7-25-20)16-17(23)12(22)6-15-18(16)31-10-30-15/h6-7,11,19,28H,2-5,8-10,24H2,1H3/t11-,19+/m0/s1
InChIKeyIVSLSFSODOEMJD-JEOXALJRSA-N
MW467.35 g/mol
LogP3.00
Rot. Bonds3

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

[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(5,6-dichloro-1,3-benzodioxol-4-yl)pyrazin-2-yl]methanol (PubChem CID 138544579) has the molecular formula C21H24Cl2N4O4 and a molecular weight of 467.35 g/mol. Its IUPAC name is [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(5,6-dichloro-1,3-benzodioxol-4-yl)pyrazin-2-yl]methanol.

Molecular Properties

Compound Name[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(5,6-dichloro-1,3-benzodioxol-4-yl)pyrazin-2-yl]methanol
PubChem CID138544579
Molecular FormulaC21H24Cl2N4O4
Molecular Weight467.35 g/mol
Exact Mass466.12
IUPAC Name[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(5,6-dichloro-1,3-benzodioxol-4-yl)pyrazin-2-yl]methanol
SMILESC[C@@H]1OCC2(CCN(c3ncc(-c4c(Cl)c(Cl)cc5c4OCO5)nc3CO)CC2)[C@@H]1N
InChIInChI=1S/C21H24Cl2N4O4/c1-11-19(24)21(9-29-11)2-4-27(5-3-21)20-14(8-28)26-13(7-25-20)16-17(23)12(22)6-15-18(16)31-10-30-15/h6-7,11,19,28H,2-5,8-10,24H2,1H3/t11-,19+/m0/s1
InChIKeyIVSLSFSODOEMJD-JEOXALJRSA-N
XLogP3.00
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.35
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(5,6-dichloro-1,3-benzodioxol-4-yl)pyrazin-2-yl]methanol?
The IUPAC name of [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(5,6-dichloro-1,3-benzodioxol-4-yl)pyrazin-2-yl]methanol (CID 138544579) is [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(5,6-dichloro-1,3-benzodioxol-4-yl)pyrazin-2-yl]methanol.
What is the SMILES notation for [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(5,6-dichloro-1,3-benzodioxol-4-yl)pyrazin-2-yl]methanol?
The canonical SMILES for [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(5,6-dichloro-1,3-benzodioxol-4-yl)pyrazin-2-yl]methanol is C[C@@H]1OCC2(CCN(c3ncc(-c4c(Cl)c(Cl)cc5c4OCO5)nc3CO)CC2)[C@@H]1N.
What is the InChIKey of [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(5,6-dichloro-1,3-benzodioxol-4-yl)pyrazin-2-yl]methanol?
The InChIKey is IVSLSFSODOEMJD-JEOXALJRSA-N. The full InChI is InChI=1S/C21H24Cl2N4O4/c1-11-19(24)21(9-29-11)2-4-27(5-3-21)20-14(8-28)26-13(7-25-20)16-17(23)12(22)6-15-18(16)31-10-30-15/h6-7,11,19,28H,2-5,8-10,24H2,1H3/t11-,19+/m0/s1.
What are the key properties of [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(5,6-dichloro-1,3-benzodioxol-4-yl)pyrazin-2-yl]methanol?
[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(5,6-dichloro-1,3-benzodioxol-4-yl)pyrazin-2-yl]methanol has a molecular weight of 467.35 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(5,6-dichloro-1,3-benzodioxol-4-yl)pyrazin-2-yl]methanol is sourced from PubChem (CID 138544579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).