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

C20H24Cl2N4O3 — CID 138544557

IUPAC2-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]-3,4-dichlorophenol
SMILESC[C@@H]1OCC2(CCN(c3ncc(-c4c(O)ccc(Cl)c4Cl)nc3CO)CC2)[C@@H]1N
InChIInChI=1S/C20H24Cl2N4O3/c1-11-18(23)20(10-29-11)4-6-26(7-5-20)19-14(9-27)25-13(8-24-19)16-15(28)3-2-12(21)17(16)22/h2-3,8,11,18,27-28H,4-7,9-10,23H2,1H3/t11-,18+/m0/s1
InChIKeyRNDWSGABGXZCPA-BBATYDOGSA-N
MW439.34 g/mol
LogP2.98
Rot. Bonds3

About 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

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 (PubChem CID 138544557) has the molecular formula C20H24Cl2N4O3 and a molecular weight of 439.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]-3,4-dichlorophenol
PubChem CID138544557
Molecular FormulaC20H24Cl2N4O3
Molecular Weight439.34 g/mol
Exact Mass438.12
IUPAC Name2-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]-3,4-dichlorophenol
SMILESC[C@@H]1OCC2(CCN(c3ncc(-c4c(O)ccc(Cl)c4Cl)nc3CO)CC2)[C@@H]1N
InChIInChI=1S/C20H24Cl2N4O3/c1-11-18(23)20(10-29-11)4-6-26(7-5-20)19-14(9-27)25-13(8-24-19)16-15(28)3-2-12(21)17(16)22/h2-3,8,11,18,27-28H,4-7,9-10,23H2,1H3/t11-,18+/m0/s1
InChIKeyRNDWSGABGXZCPA-BBATYDOGSA-N
XLogP2.98
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.34
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1OCC2(CCN(c3ncc(-c4c(O)ccc(Cl)c4Cl)nc3CO)CC2)[C@@H]1N.
What is the InChIKey of 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?
The InChIKey is RNDWSGABGXZCPA-BBATYDOGSA-N. The full InChI is InChI=1S/C20H24Cl2N4O3/c1-11-18(23)20(10-29-11)4-6-26(7-5-20)19-14(9-27)25-13(8-24-19)16-15(28)3-2-12(21)17(16)22/h2-3,8,11,18,27-28H,4-7,9-10,23H2,1H3/t11-,18+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 439.34 g/mol, XLogP of 2.98, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138544557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).