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

C20H24Cl2N4O2 — CID 138544353

IUPAC[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)pyrazin-2-yl]methanol
SMILESC[C@@H]1OCC2(CCN(c3ncc(-c4cccc(Cl)c4Cl)nc3CO)CC2)[C@@H]1N
InChIInChI=1S/C20H24Cl2N4O2/c1-12-18(23)20(11-28-12)5-7-26(8-6-20)19-16(10-27)25-15(9-24-19)13-3-2-4-14(21)17(13)22/h2-4,9,12,18,27H,5-8,10-11,23H2,1H3/t12-,18+/m0/s1
InChIKeyBXUDZECVNQDCTR-KPZWWZAWSA-N
MW423.34 g/mol
LogP3.28
Rot. Bonds3

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

[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)pyrazin-2-yl]methanol (PubChem CID 138544353) has the molecular formula C20H24Cl2N4O2 and a molecular weight of 423.34 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-dichlorophenyl)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-dichlorophenyl)pyrazin-2-yl]methanol
PubChem CID138544353
Molecular FormulaC20H24Cl2N4O2
Molecular Weight423.34 g/mol
Exact Mass422.13
IUPAC Name[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)pyrazin-2-yl]methanol
SMILESC[C@@H]1OCC2(CCN(c3ncc(-c4cccc(Cl)c4Cl)nc3CO)CC2)[C@@H]1N
InChIInChI=1S/C20H24Cl2N4O2/c1-12-18(23)20(11-28-12)5-7-26(8-6-20)19-16(10-27)25-15(9-24-19)13-3-2-4-14(21)17(13)22/h2-4,9,12,18,27H,5-8,10-11,23H2,1H3/t12-,18+/m0/s1
InChIKeyBXUDZECVNQDCTR-KPZWWZAWSA-N
XLogP3.28
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.34
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)pyrazin-2-yl]methanol with MolForge

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Related Compounds

(3-((3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-6-(2,3-dichlorophenyl)-5-methylpyrazin-2-yl)methanol
CID 134183206
[3-(4-Amino-4-methylpiperidin-1-yl)-6-(2,3-dichlorophenyl)-5-methylpyrazin-2-yl]methanol
CID 134182781
(3S,4S)-8-[5-(2,3-dichlorophenyl)-3-(difluoromethyl)pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 138544569
1-[6-Amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]piperidin-4-ol
CID 168284793
US10774065, Example 11
CID 91824802
US10093646, Example 16
CID 118249267
US11702411, Example 3
CID 138544429
2-{5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl}-3,4-dichlorophenol
CID 138544557
[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3,6-trichlorophenyl)pyrazin-2-yl]methanol
CID 138544763
US11702411, Example 2
CID 138553083
(3S,4S)-8-[6-amino-5-(2,3-dichlorophenyl)-3-methoxypyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 168058484
1-[6-Amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-4-methylpiperidin-4-ol
CID 168269576

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-dichlorophenyl)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-dichlorophenyl)pyrazin-2-yl]methanol (CID 138544353) is [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)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-dichlorophenyl)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-dichlorophenyl)pyrazin-2-yl]methanol is C[C@@H]1OCC2(CCN(c3ncc(-c4cccc(Cl)c4Cl)nc3CO)CC2)[C@@H]1N.
What is the InChIKey of [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)pyrazin-2-yl]methanol?
The InChIKey is BXUDZECVNQDCTR-KPZWWZAWSA-N. The full InChI is InChI=1S/C20H24Cl2N4O2/c1-12-18(23)20(11-28-12)5-7-26(8-6-20)19-16(10-27)25-15(9-24-19)13-3-2-4-14(21)17(13)22/h2-4,9,12,18,27H,5-8,10-11,23H2,1H3/t12-,18+/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-dichlorophenyl)pyrazin-2-yl]methanol?
[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)pyrazin-2-yl]methanol has a molecular weight of 423.34 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 6 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-dichlorophenyl)pyrazin-2-yl]methanol is sourced from PubChem (CID 138544353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).