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

C21H23Cl2N3O3 — CID 138553282

IUPAC[6-(2,3-dichloro-6-methoxyphenyl)-3-(4-methylidene-2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]methanol
SMILESC=C1COCC12CCN(c1ncc(-c3c(OC)ccc(Cl)c3Cl)nc1CO)CC2
InChIInChI=1S/C21H23Cl2N3O3/c1-13-11-29-12-21(13)5-7-26(8-6-21)20-16(10-27)25-15(9-24-20)18-17(28-2)4-3-14(22)19(18)23/h3-4,9,27H,1,5-8,10-12H2,2H3
InChIKeyRRYWWITZQOIFAT-UHFFFAOYSA-N
MW436.34 g/mol
LogP4.12
Rot. Bonds4

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

[6-(2,3-dichloro-6-methoxyphenyl)-3-(4-methylidene-2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]methanol (PubChem CID 138553282) has the molecular formula C21H23Cl2N3O3 and a molecular weight of 436.34 g/mol. Its IUPAC name is [6-(2,3-dichloro-6-methoxyphenyl)-3-(4-methylidene-2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]methanol.

Molecular Properties

Compound Name[6-(2,3-dichloro-6-methoxyphenyl)-3-(4-methylidene-2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]methanol
PubChem CID138553282
Molecular FormulaC21H23Cl2N3O3
Molecular Weight436.34 g/mol
Exact Mass435.11
IUPAC Name[6-(2,3-dichloro-6-methoxyphenyl)-3-(4-methylidene-2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]methanol
SMILESC=C1COCC12CCN(c1ncc(-c3c(OC)ccc(Cl)c3Cl)nc1CO)CC2
InChIInChI=1S/C21H23Cl2N3O3/c1-13-11-29-12-21(13)5-7-26(8-6-21)20-16(10-27)25-15(9-24-20)18-17(28-2)4-3-14(22)19(18)23/h3-4,9,27H,1,5-8,10-12H2,2H3
InChIKeyRRYWWITZQOIFAT-UHFFFAOYSA-N
XLogP4.12
TPSA67.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.34
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-(2,3-dichloro-6-methoxyphenyl)-3-(4-methylidene-2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]methanol?
The IUPAC name of [6-(2,3-dichloro-6-methoxyphenyl)-3-(4-methylidene-2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]methanol (CID 138553282) is [6-(2,3-dichloro-6-methoxyphenyl)-3-(4-methylidene-2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]methanol.
What is the SMILES notation for [6-(2,3-dichloro-6-methoxyphenyl)-3-(4-methylidene-2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]methanol?
The canonical SMILES for [6-(2,3-dichloro-6-methoxyphenyl)-3-(4-methylidene-2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]methanol is C=C1COCC12CCN(c1ncc(-c3c(OC)ccc(Cl)c3Cl)nc1CO)CC2.
What is the InChIKey of [6-(2,3-dichloro-6-methoxyphenyl)-3-(4-methylidene-2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]methanol?
The InChIKey is RRYWWITZQOIFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3O3/c1-13-11-29-12-21(13)5-7-26(8-6-21)20-16(10-27)25-15(9-24-20)18-17(28-2)4-3-14(22)19(18)23/h3-4,9,27H,1,5-8,10-12H2,2H3.
What are the key properties of [6-(2,3-dichloro-6-methoxyphenyl)-3-(4-methylidene-2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]methanol?
[6-(2,3-dichloro-6-methoxyphenyl)-3-(4-methylidene-2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]methanol has a molecular weight of 436.34 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2,3-dichloro-6-methoxyphenyl)-3-(4-methylidene-2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]methanol is sourced from PubChem (CID 138553282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).