propan-2-yl (2S,5Z)-3-oxo-2-[(2,4,5-trimethoxy-3-methylphenyl)methyl]-5-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]piperazine-1-carboxylate

C30H40N2O9 — CID 102575849

IUPACpropan-2-yl (2S,5Z)-3-oxo-2-[(2,4,5-trimethoxy-3-methylphenyl)methyl]-5-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]piperazine-1-carboxylate
SMILESCOc1cc(/C=C2/CN(C(=O)OC(C)C)[C@@H](Cc3cc(OC)c(OC)c(C)c3OC)C(=O)N2)c(OC)c(C)c1OC
InChIInChI=1S/C30H40N2O9/c1-16(2)41-30(34)32-15-21(11-19-13-23(35-5)27(39-9)17(3)25(19)37-7)31-29(33)22(32)12-20-14-24(36-6)28(40-10)18(4)26(20)38-8/h11,13-14,16,22H,12,15H2,1-10H3,(H,31,33)/b21-11-/t22-/m0/s1
InChIKeyJLPVLWAJWGCRFA-PBDXZUMESA-N
MW572.66 g/mol
LogP4.28
Rot. Bonds10

About propan-2-yl (2S,5Z)-3-oxo-2-[(2,4,5-trimethoxy-3-methylphenyl)methyl]-5-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]piperazine-1-carboxylate

propan-2-yl (2S,5Z)-3-oxo-2-[(2,4,5-trimethoxy-3-methylphenyl)methyl]-5-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]piperazine-1-carboxylate (PubChem CID 102575849) has the molecular formula C30H40N2O9 and a molecular weight of 572.66 g/mol. Its IUPAC name is propan-2-yl (2S,5Z)-3-oxo-2-[(2,4,5-trimethoxy-3-methylphenyl)methyl]-5-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]piperazine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2S,5Z)-3-oxo-2-[(2,4,5-trimethoxy-3-methylphenyl)methyl]-5-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]piperazine-1-carboxylate
PubChem CID102575849
Molecular FormulaC30H40N2O9
Molecular Weight572.66 g/mol
Exact Mass572.27
IUPAC Namepropan-2-yl (2S,5Z)-3-oxo-2-[(2,4,5-trimethoxy-3-methylphenyl)methyl]-5-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]piperazine-1-carboxylate
SMILESCOc1cc(/C=C2/CN(C(=O)OC(C)C)[C@@H](Cc3cc(OC)c(OC)c(C)c3OC)C(=O)N2)c(OC)c(C)c1OC
InChIInChI=1S/C30H40N2O9/c1-16(2)41-30(34)32-15-21(11-19-13-23(35-5)27(39-9)17(3)25(19)37-7)31-29(33)22(32)12-20-14-24(36-6)28(40-10)18(4)26(20)38-8/h11,13-14,16,22H,12,15H2,1-10H3,(H,31,33)/b21-11-/t22-/m0/s1
InChIKeyJLPVLWAJWGCRFA-PBDXZUMESA-N
XLogP4.28
TPSA114.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.66
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

propan-2-yl (2S,5Z)-4-benzyl-3-oxo-2-[(2,4,5-trimethoxy-3-methylphenyl)methyl]-5-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]piperazine-1-carboxylate
CID 102575850
propan-2-yl (3Z)-4-benzyl-3-[(6-methoxy-7-methyl-1,3-benzodioxol-5-yl)methylidene]-2,5-dioxo-6-[(2,4,5-trimethoxy-3-methylphenyl)methyl]piperazine-1-carboxylate
CID 10770631
propan-2-yl (1R,9S,12E)-11-benzyl-3,4,6-trimethoxy-5-methyl-10-oxo-12-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 6330788
(3Z,6S)-1,6-dimethyl-3-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]piperazine-2,5-dione
CID 10854159
ethyl (3Z,6S,11aS)-7,8,10-trimethoxy-9-methyl-1,4-dioxo-3-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]-11,11a-dihydro-6H-pyrazino[1,2-b]isoquinoline-6-carboxylate
CID 53247912
methyl (1R,9S)-11-benzyl-3,4,6-trimethoxy-5-methyl-10-oxo-12-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 6711355
propan-2-yl (4R)-6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1036098
methyl 2-(2,5-dimethoxy-3,4-dimethylphenyl)acetate
CID 15812003
3,4,6-trimethoxy-5,13-dimethyl-12-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-thione
CID 3824973
propan-2-yl (1R,6S)-1-hydroxy-7,10-dimethoxy-6-methyl-4-oxo-3,6-dihydro-1H-pyrazino[1,2-b]isoquinoline-2-carboxylate
CID 102055243
propan-2-yl (4R,7R)-4-(3-bromo-4,5-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98122924
dipropan-2-yl 3-benzyldiazetidine-1,2-dicarboxylate
CID 101404579

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S,5Z)-3-oxo-2-[(2,4,5-trimethoxy-3-methylphenyl)methyl]-5-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]piperazine-1-carboxylate?
The IUPAC name of propan-2-yl (2S,5Z)-3-oxo-2-[(2,4,5-trimethoxy-3-methylphenyl)methyl]-5-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]piperazine-1-carboxylate (CID 102575849) is propan-2-yl (2S,5Z)-3-oxo-2-[(2,4,5-trimethoxy-3-methylphenyl)methyl]-5-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]piperazine-1-carboxylate.
What is the SMILES notation for propan-2-yl (2S,5Z)-3-oxo-2-[(2,4,5-trimethoxy-3-methylphenyl)methyl]-5-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]piperazine-1-carboxylate?
The canonical SMILES for propan-2-yl (2S,5Z)-3-oxo-2-[(2,4,5-trimethoxy-3-methylphenyl)methyl]-5-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]piperazine-1-carboxylate is COc1cc(/C=C2/CN(C(=O)OC(C)C)[C@@H](Cc3cc(OC)c(OC)c(C)c3OC)C(=O)N2)c(OC)c(C)c1OC.
What is the InChIKey of propan-2-yl (2S,5Z)-3-oxo-2-[(2,4,5-trimethoxy-3-methylphenyl)methyl]-5-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]piperazine-1-carboxylate?
The InChIKey is JLPVLWAJWGCRFA-PBDXZUMESA-N. The full InChI is InChI=1S/C30H40N2O9/c1-16(2)41-30(34)32-15-21(11-19-13-23(35-5)27(39-9)17(3)25(19)37-7)31-29(33)22(32)12-20-14-24(36-6)28(40-10)18(4)26(20)38-8/h11,13-14,16,22H,12,15H2,1-10H3,(H,31,33)/b21-11-/t22-/m0/s1.
What are the key properties of propan-2-yl (2S,5Z)-3-oxo-2-[(2,4,5-trimethoxy-3-methylphenyl)methyl]-5-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]piperazine-1-carboxylate?
propan-2-yl (2S,5Z)-3-oxo-2-[(2,4,5-trimethoxy-3-methylphenyl)methyl]-5-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]piperazine-1-carboxylate has a molecular weight of 572.66 g/mol, XLogP of 4.28, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S,5Z)-3-oxo-2-[(2,4,5-trimethoxy-3-methylphenyl)methyl]-5-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]piperazine-1-carboxylate is sourced from PubChem (CID 102575849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).