4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)-3-methylpyrazin-2-yl]-2,3-dichlorophenol

C21H26Cl2N4O3 — CID 139309356

IUPAC4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)-3-methylpyrazin-2-yl]-2,3-dichlorophenol
SMILESCc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)c(CO)nc1-c1ccc(O)c(Cl)c1Cl
InChIInChI=1S/C21H26Cl2N4O3/c1-11-18(13-3-4-15(29)17(23)16(13)22)26-14(9-28)20(25-11)27-7-5-21(6-8-27)10-30-12(2)19(21)24/h3-4,12,19,28-29H,5-10,24H2,1-2H3/t12-,19+/m0/s1
InChIKeyQXCBYNNKYPVWQP-HXPMCKFVSA-N
MW453.37 g/mol
LogP3.29
Rot. Bonds3

About 4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)-3-methylpyrazin-2-yl]-2,3-dichlorophenol

4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)-3-methylpyrazin-2-yl]-2,3-dichlorophenol (PubChem CID 139309356) has the molecular formula C21H26Cl2N4O3 and a molecular weight of 453.37 g/mol. Its IUPAC name is 4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)-3-methylpyrazin-2-yl]-2,3-dichlorophenol.

Molecular Properties

Compound Name4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)-3-methylpyrazin-2-yl]-2,3-dichlorophenol
PubChem CID139309356
Molecular FormulaC21H26Cl2N4O3
Molecular Weight453.37 g/mol
Exact Mass452.14
IUPAC Name4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)-3-methylpyrazin-2-yl]-2,3-dichlorophenol
SMILESCc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)c(CO)nc1-c1ccc(O)c(Cl)c1Cl
InChIInChI=1S/C21H26Cl2N4O3/c1-11-18(13-3-4-15(29)17(23)16(13)22)26-14(9-28)20(25-11)27-7-5-21(6-8-27)10-30-12(2)19(21)24/h3-4,12,19,28-29H,5-10,24H2,1-2H3/t12-,19+/m0/s1
InChIKeyQXCBYNNKYPVWQP-HXPMCKFVSA-N
XLogP3.29
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.37
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)-3-methylpyrazin-2-yl]-2,3-dichlorophenol?
The IUPAC name of 4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)-3-methylpyrazin-2-yl]-2,3-dichlorophenol (CID 139309356) is 4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)-3-methylpyrazin-2-yl]-2,3-dichlorophenol.
What is the SMILES notation for 4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)-3-methylpyrazin-2-yl]-2,3-dichlorophenol?
The canonical SMILES for 4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)-3-methylpyrazin-2-yl]-2,3-dichlorophenol is Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)c(CO)nc1-c1ccc(O)c(Cl)c1Cl.
What is the InChIKey of 4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)-3-methylpyrazin-2-yl]-2,3-dichlorophenol?
The InChIKey is QXCBYNNKYPVWQP-HXPMCKFVSA-N. The full InChI is InChI=1S/C21H26Cl2N4O3/c1-11-18(13-3-4-15(29)17(23)16(13)22)26-14(9-28)20(25-11)27-7-5-21(6-8-27)10-30-12(2)19(21)24/h3-4,12,19,28-29H,5-10,24H2,1-2H3/t12-,19+/m0/s1.
What are the key properties of 4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)-3-methylpyrazin-2-yl]-2,3-dichlorophenol?
4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)-3-methylpyrazin-2-yl]-2,3-dichlorophenol has a molecular weight of 453.37 g/mol, XLogP of 3.29, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)-3-methylpyrazin-2-yl]-2,3-dichlorophenol is sourced from PubChem (CID 139309356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).