[3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3,6-trichlorophenyl)pyrazin-2-yl]methanol

C20H22Cl3N3O2 — CID 138553099

IUPAC[3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3,6-trichlorophenyl)pyrazin-2-yl]methanol
SMILESC[C@H]1CC2(CCN(c3ncc(-c4c(Cl)ccc(Cl)c4Cl)nc3CO)CC2)CO1
InChIInChI=1S/C20H22Cl3N3O2/c1-12-8-20(11-28-12)4-6-26(7-5-20)19-16(10-27)25-15(9-24-19)17-13(21)2-3-14(22)18(17)23/h2-3,9,12,27H,4-8,10-11H2,1H3/t12-/m0/s1
InChIKeyXXAPADHKYJXIPU-LBPRGKRZSA-N
MW442.77 g/mol
LogP4.99
Rot. Bonds3

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

[3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3,6-trichlorophenyl)pyrazin-2-yl]methanol (PubChem CID 138553099) has the molecular formula C20H22Cl3N3O2 and a molecular weight of 442.77 g/mol. Its IUPAC name is [3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3,6-trichlorophenyl)pyrazin-2-yl]methanol.

Molecular Properties

Compound Name[3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3,6-trichlorophenyl)pyrazin-2-yl]methanol
PubChem CID138553099
Molecular FormulaC20H22Cl3N3O2
Molecular Weight442.77 g/mol
Exact Mass441.08
IUPAC Name[3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3,6-trichlorophenyl)pyrazin-2-yl]methanol
SMILESC[C@H]1CC2(CCN(c3ncc(-c4c(Cl)ccc(Cl)c4Cl)nc3CO)CC2)CO1
InChIInChI=1S/C20H22Cl3N3O2/c1-12-8-20(11-28-12)4-6-26(7-5-20)19-16(10-27)25-15(9-24-19)17-13(21)2-3-14(22)18(17)23/h2-3,9,12,27H,4-8,10-11H2,1H3/t12-/m0/s1
InChIKeyXXAPADHKYJXIPU-LBPRGKRZSA-N
XLogP4.99
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.77
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3,6-trichlorophenyl)pyrazin-2-yl]methanol?
The IUPAC name of [3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3,6-trichlorophenyl)pyrazin-2-yl]methanol (CID 138553099) is [3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3,6-trichlorophenyl)pyrazin-2-yl]methanol.
What is the SMILES notation for [3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3,6-trichlorophenyl)pyrazin-2-yl]methanol?
The canonical SMILES for [3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3,6-trichlorophenyl)pyrazin-2-yl]methanol is C[C@H]1CC2(CCN(c3ncc(-c4c(Cl)ccc(Cl)c4Cl)nc3CO)CC2)CO1.
What is the InChIKey of [3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3,6-trichlorophenyl)pyrazin-2-yl]methanol?
The InChIKey is XXAPADHKYJXIPU-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H22Cl3N3O2/c1-12-8-20(11-28-12)4-6-26(7-5-20)19-16(10-27)25-15(9-24-19)17-13(21)2-3-14(22)18(17)23/h2-3,9,12,27H,4-8,10-11H2,1H3/t12-/m0/s1.
What are the key properties of [3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3,6-trichlorophenyl)pyrazin-2-yl]methanol?
[3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3,6-trichlorophenyl)pyrazin-2-yl]methanol has a molecular weight of 442.77 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3,6-trichlorophenyl)pyrazin-2-yl]methanol is sourced from PubChem (CID 138553099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).