methyl (3S,4R)-3-ethoxy-4-[[3-ethyl-5-(6-methoxy-2-methyl-3-pyridinyl)-1-methyl-6-oxopyrazin-2-yl]amino]pyrrolidine-1-carboxylate

C22H31N5O5 — CID 11442181

IUPACmethyl (3S,4R)-3-ethoxy-4-[[3-ethyl-5-(6-methoxy-2-methyl-3-pyridinyl)-1-methyl-6-oxopyrazin-2-yl]amino]pyrrolidine-1-carboxylate
SMILESCCO[C@H]1CN(C(=O)OC)C[C@H]1Nc1c(CC)nc(-c2ccc(OC)nc2C)c(=O)n1C
InChIInChI=1S/C22H31N5O5/c1-7-15-20(25-16-11-27(22(29)31-6)12-17(16)32-8-2)26(4)21(28)19(24-15)14-9-10-18(30-5)23-13(14)3/h9-10,16-17,25H,7-8,11-12H2,1-6H3/t16-,17+/m1/s1
InChIKeyLXMNLOVGFWPKPA-SJORKVTESA-N
MW445.52 g/mol
LogP1.99
Rot. Bonds7

About methyl (3S,4R)-3-ethoxy-4-[[3-ethyl-5-(6-methoxy-2-methyl-3-pyridinyl)-1-methyl-6-oxopyrazin-2-yl]amino]pyrrolidine-1-carboxylate

methyl (3S,4R)-3-ethoxy-4-[[3-ethyl-5-(6-methoxy-2-methyl-3-pyridinyl)-1-methyl-6-oxopyrazin-2-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 11442181) has the molecular formula C22H31N5O5 and a molecular weight of 445.52 g/mol. Its IUPAC name is methyl (3S,4R)-3-ethoxy-4-[[3-ethyl-5-(6-methoxy-2-methyl-3-pyridinyl)-1-methyl-6-oxopyrazin-2-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R)-3-ethoxy-4-[[3-ethyl-5-(6-methoxy-2-methyl-3-pyridinyl)-1-methyl-6-oxopyrazin-2-yl]amino]pyrrolidine-1-carboxylate
PubChem CID11442181
Molecular FormulaC22H31N5O5
Molecular Weight445.52 g/mol
Exact Mass445.23
IUPAC Namemethyl (3S,4R)-3-ethoxy-4-[[3-ethyl-5-(6-methoxy-2-methyl-3-pyridinyl)-1-methyl-6-oxopyrazin-2-yl]amino]pyrrolidine-1-carboxylate
SMILESCCO[C@H]1CN(C(=O)OC)C[C@H]1Nc1c(CC)nc(-c2ccc(OC)nc2C)c(=O)n1C
InChIInChI=1S/C22H31N5O5/c1-7-15-20(25-16-11-27(22(29)31-6)12-17(16)32-8-2)26(4)21(28)19(24-15)14-9-10-18(30-5)23-13(14)3/h9-10,16-17,25H,7-8,11-12H2,1-6H3/t16-,17+/m1/s1
InChIKeyLXMNLOVGFWPKPA-SJORKVTESA-N
XLogP1.99
TPSA107.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-3-ethoxy-4-[[3-ethyl-5-(6-methoxy-2-methyl-3-pyridinyl)-1-methyl-6-oxopyrazin-2-yl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of methyl (3S,4R)-3-ethoxy-4-[[3-ethyl-5-(6-methoxy-2-methyl-3-pyridinyl)-1-methyl-6-oxopyrazin-2-yl]amino]pyrrolidine-1-carboxylate (CID 11442181) is methyl (3S,4R)-3-ethoxy-4-[[3-ethyl-5-(6-methoxy-2-methyl-3-pyridinyl)-1-methyl-6-oxopyrazin-2-yl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (3S,4R)-3-ethoxy-4-[[3-ethyl-5-(6-methoxy-2-methyl-3-pyridinyl)-1-methyl-6-oxopyrazin-2-yl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for methyl (3S,4R)-3-ethoxy-4-[[3-ethyl-5-(6-methoxy-2-methyl-3-pyridinyl)-1-methyl-6-oxopyrazin-2-yl]amino]pyrrolidine-1-carboxylate is CCO[C@H]1CN(C(=O)OC)C[C@H]1Nc1c(CC)nc(-c2ccc(OC)nc2C)c(=O)n1C.
What is the InChIKey of methyl (3S,4R)-3-ethoxy-4-[[3-ethyl-5-(6-methoxy-2-methyl-3-pyridinyl)-1-methyl-6-oxopyrazin-2-yl]amino]pyrrolidine-1-carboxylate?
The InChIKey is LXMNLOVGFWPKPA-SJORKVTESA-N. The full InChI is InChI=1S/C22H31N5O5/c1-7-15-20(25-16-11-27(22(29)31-6)12-17(16)32-8-2)26(4)21(28)19(24-15)14-9-10-18(30-5)23-13(14)3/h9-10,16-17,25H,7-8,11-12H2,1-6H3/t16-,17+/m1/s1.
What are the key properties of methyl (3S,4R)-3-ethoxy-4-[[3-ethyl-5-(6-methoxy-2-methyl-3-pyridinyl)-1-methyl-6-oxopyrazin-2-yl]amino]pyrrolidine-1-carboxylate?
methyl (3S,4R)-3-ethoxy-4-[[3-ethyl-5-(6-methoxy-2-methyl-3-pyridinyl)-1-methyl-6-oxopyrazin-2-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 445.52 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-3-ethoxy-4-[[3-ethyl-5-(6-methoxy-2-methyl-3-pyridinyl)-1-methyl-6-oxopyrazin-2-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 11442181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).