(3,5,6-trimethylpyrazin-2-yl)methyl 1-[2-cyclohexyl-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]pyrrolidine-2-carboxylate

C31H40N4O6 — CID 130433992

IUPAC(3,5,6-trimethylpyrazin-2-yl)methyl 1-[2-cyclohexyl-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]pyrrolidine-2-carboxylate
SMILESCOc1cc(/C=C/C(=O)NC(C(=O)N2CCCC2C(=O)OCc2nc(C)c(C)nc2C)C2CCCCC2)ccc1O
InChIInChI=1S/C31H40N4O6/c1-19-20(2)33-24(21(3)32-19)18-41-31(39)25-11-8-16-35(25)30(38)29(23-9-6-5-7-10-23)34-28(37)15-13-22-12-14-26(36)27(17-22)40-4/h12-15,17,23,25,29,36H,5-11,16,18H2,1-4H3,(H,34,37)/b15-13+
InChIKeyXCHFHTWDDCPXLF-FYWRMAATSA-N
MW564.68 g/mol
LogP3.93
Rot. Bonds9

About (3,5,6-trimethylpyrazin-2-yl)methyl 1-[2-cyclohexyl-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]pyrrolidine-2-carboxylate

(3,5,6-trimethylpyrazin-2-yl)methyl 1-[2-cyclohexyl-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]pyrrolidine-2-carboxylate (PubChem CID 130433992) has the molecular formula C31H40N4O6 and a molecular weight of 564.68 g/mol. Its IUPAC name is (3,5,6-trimethylpyrazin-2-yl)methyl 1-[2-cyclohexyl-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(3,5,6-trimethylpyrazin-2-yl)methyl 1-[2-cyclohexyl-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]pyrrolidine-2-carboxylate
PubChem CID130433992
Molecular FormulaC31H40N4O6
Molecular Weight564.68 g/mol
Exact Mass564.29
IUPAC Name(3,5,6-trimethylpyrazin-2-yl)methyl 1-[2-cyclohexyl-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]pyrrolidine-2-carboxylate
SMILESCOc1cc(/C=C/C(=O)NC(C(=O)N2CCCC2C(=O)OCc2nc(C)c(C)nc2C)C2CCCCC2)ccc1O
InChIInChI=1S/C31H40N4O6/c1-19-20(2)33-24(21(3)32-19)18-41-31(39)25-11-8-16-35(25)30(38)29(23-9-6-5-7-10-23)34-28(37)15-13-22-12-14-26(36)27(17-22)40-4/h12-15,17,23,25,29,36H,5-11,16,18H2,1-4H3,(H,34,37)/b15-13+
InChIKeyXCHFHTWDDCPXLF-FYWRMAATSA-N
XLogP3.93
TPSA130.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.68
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,5,6-trimethylpyrazin-2-yl)methyl 1-[2-cyclohexyl-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of (3,5,6-trimethylpyrazin-2-yl)methyl 1-[2-cyclohexyl-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]pyrrolidine-2-carboxylate (CID 130433992) is (3,5,6-trimethylpyrazin-2-yl)methyl 1-[2-cyclohexyl-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for (3,5,6-trimethylpyrazin-2-yl)methyl 1-[2-cyclohexyl-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for (3,5,6-trimethylpyrazin-2-yl)methyl 1-[2-cyclohexyl-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]pyrrolidine-2-carboxylate is COc1cc(/C=C/C(=O)NC(C(=O)N2CCCC2C(=O)OCc2nc(C)c(C)nc2C)C2CCCCC2)ccc1O.
What is the InChIKey of (3,5,6-trimethylpyrazin-2-yl)methyl 1-[2-cyclohexyl-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]pyrrolidine-2-carboxylate?
The InChIKey is XCHFHTWDDCPXLF-FYWRMAATSA-N. The full InChI is InChI=1S/C31H40N4O6/c1-19-20(2)33-24(21(3)32-19)18-41-31(39)25-11-8-16-35(25)30(38)29(23-9-6-5-7-10-23)34-28(37)15-13-22-12-14-26(36)27(17-22)40-4/h12-15,17,23,25,29,36H,5-11,16,18H2,1-4H3,(H,34,37)/b15-13+.
What are the key properties of (3,5,6-trimethylpyrazin-2-yl)methyl 1-[2-cyclohexyl-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]pyrrolidine-2-carboxylate?
(3,5,6-trimethylpyrazin-2-yl)methyl 1-[2-cyclohexyl-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]pyrrolidine-2-carboxylate has a molecular weight of 564.68 g/mol, XLogP of 3.93, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5,6-trimethylpyrazin-2-yl)methyl 1-[2-cyclohexyl-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 130433992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).