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

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 Name: 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
• Molecular Formula: C20H23Cl2N3O3
• Molecular Weight: 424.33 g/mol
• Exact Mass: 423.11
• IUPAC Name: 3,4-dichloro-2-[6-(hydroxymethyl)-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]phenol
• SMILES: C[C@H]1CC2(CCN(c3ncc(-c4c(O)ccc(Cl)c4Cl)nc3CO)CC2)CO1
• InChI: 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
• InChIKey: OPTOOSYRCPOLHL-LBPRGKRZSA-N
• XLogP: 4.04
• TPSA: 78.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.33
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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).