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

C28H35N5O5 — CID 11466556

IUPACbenzyl (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)OCc2ccccc2)C[C@H]1Nc1c(CC)nc(-c2ccc(OC)nc2C)c(=O)n1C
InChIInChI=1S/C28H35N5O5/c1-6-21-26(32(4)27(34)25(30-21)20-13-14-24(36-5)29-18(20)3)31-22-15-33(16-23(22)37-7-2)28(35)38-17-19-11-9-8-10-12-19/h8-14,22-23,31H,6-7,15-17H2,1-5H3/t22-,23+/m1/s1
InChIKeyNPVZKCHOWISCIB-PKTZIBPZSA-N
MW521.62 g/mol
LogP3.56
Rot. Bonds9

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

benzyl (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 11466556) has the molecular formula C28H35N5O5 and a molecular weight of 521.62 g/mol. Its IUPAC name is benzyl (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 Namebenzyl (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 CID11466556
Molecular FormulaC28H35N5O5
Molecular Weight521.62 g/mol
Exact Mass521.26
IUPAC Namebenzyl (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)OCc2ccccc2)C[C@H]1Nc1c(CC)nc(-c2ccc(OC)nc2C)c(=O)n1C
InChIInChI=1S/C28H35N5O5/c1-6-21-26(32(4)27(34)25(30-21)20-13-14-24(36-5)29-18(20)3)31-22-15-33(16-23(22)37-7-2)28(35)38-17-19-11-9-8-10-12-19/h8-14,22-23,31H,6-7,15-17H2,1-5H3/t22-,23+/m1/s1
InChIKeyNPVZKCHOWISCIB-PKTZIBPZSA-N
XLogP3.56
TPSA107.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.62
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (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 benzyl (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 11466556) is benzyl (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 benzyl (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 benzyl (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)OCc2ccccc2)C[C@H]1Nc1c(CC)nc(-c2ccc(OC)nc2C)c(=O)n1C.
What is the InChIKey of benzyl (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 NPVZKCHOWISCIB-PKTZIBPZSA-N. The full InChI is InChI=1S/C28H35N5O5/c1-6-21-26(32(4)27(34)25(30-21)20-13-14-24(36-5)29-18(20)3)31-22-15-33(16-23(22)37-7-2)28(35)38-17-19-11-9-8-10-12-19/h8-14,22-23,31H,6-7,15-17H2,1-5H3/t22-,23+/m1/s1.
What are the key properties of benzyl (3S,4R)-3-ethoxy-4-[[3-ethyl-5-(6-methoxy-2-methyl-3-pyridinyl)-1-methyl-6-oxopyrazin-2-yl]amino]pyrrolidine-1-carboxylate?
benzyl (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 521.62 g/mol, XLogP of 3.56, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (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 11466556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).