methyl 3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazine-2-carboxylate

C22H26Cl2N4O2 — CID 134183205

IUPACmethyl 3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazine-2-carboxylate
SMILESCOC(=O)c1nc(-c2cccc(Cl)c2Cl)c(C)nc1N1CCC2(CCC[C@H]2N)CC1
InChIInChI=1S/C22H26Cl2N4O2/c1-13-18(14-5-3-6-15(23)17(14)24)27-19(21(29)30-2)20(26-13)28-11-9-22(10-12-28)8-4-7-16(22)25/h3,5-6,16H,4,7-12,25H2,1-2H3/t16-/m1/s1
InChIKeyVBXKWSKEAFEKHU-MRXNPFEDSA-N
MW449.38 g/mol
LogP4.64
Rot. Bonds3

About methyl 3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazine-2-carboxylate

methyl 3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazine-2-carboxylate (PubChem CID 134183205) has the molecular formula C22H26Cl2N4O2 and a molecular weight of 449.38 g/mol. Its IUPAC name is methyl 3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazine-2-carboxylate
PubChem CID134183205
Molecular FormulaC22H26Cl2N4O2
Molecular Weight449.38 g/mol
Exact Mass448.14
IUPAC Namemethyl 3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazine-2-carboxylate
SMILESCOC(=O)c1nc(-c2cccc(Cl)c2Cl)c(C)nc1N1CCC2(CCC[C@H]2N)CC1
InChIInChI=1S/C22H26Cl2N4O2/c1-13-18(14-5-3-6-15(23)17(14)24)27-19(21(29)30-2)20(26-13)28-11-9-22(10-12-28)8-4-7-16(22)25/h3,5-6,16H,4,7-12,25H2,1-2H3/t16-/m1/s1
InChIKeyVBXKWSKEAFEKHU-MRXNPFEDSA-N
XLogP4.64
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.38
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazine-2-carboxylate?
The IUPAC name of methyl 3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazine-2-carboxylate (CID 134183205) is methyl 3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazine-2-carboxylate?
The canonical SMILES for methyl 3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazine-2-carboxylate is COC(=O)c1nc(-c2cccc(Cl)c2Cl)c(C)nc1N1CCC2(CCC[C@H]2N)CC1.
What is the InChIKey of methyl 3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazine-2-carboxylate?
The InChIKey is VBXKWSKEAFEKHU-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H26Cl2N4O2/c1-13-18(14-5-3-6-15(23)17(14)24)27-19(21(29)30-2)20(26-13)28-11-9-22(10-12-28)8-4-7-16(22)25/h3,5-6,16H,4,7-12,25H2,1-2H3/t16-/m1/s1.
What are the key properties of methyl 3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazine-2-carboxylate?
methyl 3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazine-2-carboxylate has a molecular weight of 449.38 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazine-2-carboxylate is sourced from PubChem (CID 134183205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).