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

C21H26Cl2N4O3 — CID 138553336

IUPAC[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichloro-6-methoxyphenyl)pyrazin-2-yl]methanol
SMILESCOc1ccc(Cl)c(Cl)c1-c1cnc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)c(CO)n1
InChIInChI=1S/C21H26Cl2N4O3/c1-12-19(24)21(11-30-12)5-7-27(8-6-21)20-15(10-28)26-14(9-25-20)17-16(29-2)4-3-13(22)18(17)23/h3-4,9,12,19,28H,5-8,10-11,24H2,1-2H3/t12-,19+/m0/s1
InChIKeyAPZUUJSROYAKRJ-HXPMCKFVSA-N
MW453.37 g/mol
LogP3.28
Rot. Bonds4

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

[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichloro-6-methoxyphenyl)pyrazin-2-yl]methanol (PubChem CID 138553336) has the molecular formula C21H26Cl2N4O3 and a molecular weight of 453.37 g/mol. Its IUPAC name is [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichloro-6-methoxyphenyl)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-(2,3-dichloro-6-methoxyphenyl)pyrazin-2-yl]methanol
PubChem CID138553336
Molecular FormulaC21H26Cl2N4O3
Molecular Weight453.37 g/mol
Exact Mass452.14
IUPAC Name[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichloro-6-methoxyphenyl)pyrazin-2-yl]methanol
SMILESCOc1ccc(Cl)c(Cl)c1-c1cnc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)c(CO)n1
InChIInChI=1S/C21H26Cl2N4O3/c1-12-19(24)21(11-30-12)5-7-27(8-6-21)20-15(10-28)26-14(9-25-20)17-16(29-2)4-3-13(22)18(17)23/h3-4,9,12,19,28H,5-8,10-11,24H2,1-2H3/t12-,19+/m0/s1
InChIKeyAPZUUJSROYAKRJ-HXPMCKFVSA-N
XLogP3.28
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.37
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-(2,3-dichloro-6-methoxyphenyl)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-(2,3-dichloro-6-methoxyphenyl)pyrazin-2-yl]methanol (CID 138553336) is [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichloro-6-methoxyphenyl)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-(2,3-dichloro-6-methoxyphenyl)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-(2,3-dichloro-6-methoxyphenyl)pyrazin-2-yl]methanol is COc1ccc(Cl)c(Cl)c1-c1cnc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)c(CO)n1.
What is the InChIKey of [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichloro-6-methoxyphenyl)pyrazin-2-yl]methanol?
The InChIKey is APZUUJSROYAKRJ-HXPMCKFVSA-N. The full InChI is InChI=1S/C21H26Cl2N4O3/c1-12-19(24)21(11-30-12)5-7-27(8-6-21)20-15(10-28)26-14(9-25-20)17-16(29-2)4-3-13(22)18(17)23/h3-4,9,12,19,28H,5-8,10-11,24H2,1-2H3/t12-,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-(2,3-dichloro-6-methoxyphenyl)pyrazin-2-yl]methanol?
[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichloro-6-methoxyphenyl)pyrazin-2-yl]methanol has a molecular weight of 453.37 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 7 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-(2,3-dichloro-6-methoxyphenyl)pyrazin-2-yl]methanol is sourced from PubChem (CID 138553336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).