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

C20H23Cl2N3O3 — CID 138553091

IUPAC3,4-dichloro-2-[6-(hydroxymethyl)-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]phenol
SMILESC[C@H]1CC2(CCN(c3ncc(-c4c(O)ccc(Cl)c4Cl)nc3CO)CC2)CO1
InChIInChI=1S/C20H23Cl2N3O3/c1-12-8-20(11-28-12)4-6-25(7-5-20)19-15(10-26)24-14(9-23-19)17-16(27)3-2-13(21)18(17)22/h2-3,9,12,26-27H,4-8,10-11H2,1H3/t12-/m0/s1
InChIKeyOPTOOSYRCPOLHL-LBPRGKRZSA-N
MW424.33 g/mol
LogP4.04
Rot. Bonds3

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

3,4-dichloro-2-[6-(hydroxymethyl)-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]phenol (PubChem CID 138553091) has the molecular formula C20H23Cl2N3O3 and a molecular weight of 424.33 g/mol. Its IUPAC name is 3,4-dichloro-2-[6-(hydroxymethyl)-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]phenol.

Molecular Properties

Compound Name3,4-dichloro-2-[6-(hydroxymethyl)-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]phenol
PubChem CID138553091
Molecular FormulaC20H23Cl2N3O3
Molecular Weight424.33 g/mol
Exact Mass423.11
IUPAC Name3,4-dichloro-2-[6-(hydroxymethyl)-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]phenol
SMILESC[C@H]1CC2(CCN(c3ncc(-c4c(O)ccc(Cl)c4Cl)nc3CO)CC2)CO1
InChIInChI=1S/C20H23Cl2N3O3/c1-12-8-20(11-28-12)4-6-25(7-5-20)19-15(10-26)24-14(9-23-19)17-16(27)3-2-13(21)18(17)22/h2-3,9,12,26-27H,4-8,10-11H2,1H3/t12-/m0/s1
InChIKeyOPTOOSYRCPOLHL-LBPRGKRZSA-N
XLogP4.04
TPSA78.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.33
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3,4-dichloro-2-[6-(hydroxymethyl)-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]phenol 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 3,4-dichloro-2-[6-(hydroxymethyl)-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]phenol?
The IUPAC name of 3,4-dichloro-2-[6-(hydroxymethyl)-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]phenol (CID 138553091) is 3,4-dichloro-2-[6-(hydroxymethyl)-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]phenol.
What is the SMILES notation for 3,4-dichloro-2-[6-(hydroxymethyl)-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]phenol?
The canonical SMILES for 3,4-dichloro-2-[6-(hydroxymethyl)-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]phenol is C[C@H]1CC2(CCN(c3ncc(-c4c(O)ccc(Cl)c4Cl)nc3CO)CC2)CO1.
What is the InChIKey of 3,4-dichloro-2-[6-(hydroxymethyl)-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]phenol?
The InChIKey is OPTOOSYRCPOLHL-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H23Cl2N3O3/c1-12-8-20(11-28-12)4-6-25(7-5-20)19-15(10-26)24-14(9-23-19)17-16(27)3-2-13(21)18(17)22/h2-3,9,12,26-27H,4-8,10-11H2,1H3/t12-/m0/s1.
What are the key properties of 3,4-dichloro-2-[6-(hydroxymethyl)-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]phenol?
3,4-dichloro-2-[6-(hydroxymethyl)-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]phenol has a molecular weight of 424.33 g/mol, XLogP of 4.04, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-2-[6-(hydroxymethyl)-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]phenol is sourced from PubChem (CID 138553091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).