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

C37H46N2O9 — CID 102575850

IUPACpropan-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
SMILESCOc1cc(/C=C2/CN(C(=O)OC(C)C)[C@@H](Cc3cc(OC)c(OC)c(C)c3OC)C(=O)N2Cc2ccccc2)c(OC)c(C)c1OC
InChIInChI=1S/C37H46N2O9/c1-22(2)48-37(41)39-21-28(16-26-18-30(42-5)34(46-9)23(3)32(26)44-7)38(20-25-14-12-11-13-15-25)36(40)29(39)17-27-19-31(43-6)35(47-10)24(4)33(27)45-8/h11-16,18-19,22,29H,17,20-21H2,1-10H3/b28-16-/t29-/m0/s1
InChIKeyDNIQWIVDIWQDKH-KXXVVDRPSA-N
MW662.78 g/mol
LogP6.20
Rot. Bonds12

About 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

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 (PubChem CID 102575850) has the molecular formula C37H46N2O9 and a molecular weight of 662.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepropan-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
PubChem CID102575850
Molecular FormulaC37H46N2O9
Molecular Weight662.78 g/mol
Exact Mass662.32
IUPAC Namepropan-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
SMILESCOc1cc(/C=C2/CN(C(=O)OC(C)C)[C@@H](Cc3cc(OC)c(OC)c(C)c3OC)C(=O)N2Cc2ccccc2)c(OC)c(C)c1OC
InChIInChI=1S/C37H46N2O9/c1-22(2)48-37(41)39-21-28(16-26-18-30(42-5)34(46-9)23(3)32(26)44-7)38(20-25-14-12-11-13-15-25)36(40)29(39)17-27-19-31(43-6)35(47-10)24(4)33(27)45-8/h11-16,18-19,22,29H,17,20-21H2,1-10H3/b28-16-/t29-/m0/s1
InChIKeyDNIQWIVDIWQDKH-KXXVVDRPSA-N
XLogP6.20
TPSA105.23 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.78
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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 (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
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
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
dipropan-2-yl 3-benzyldiazetidine-1,2-dicarboxylate
CID 101404579
(3Z)-1-acetyl-4-benzyl-6-[(4-methoxy-3-methylphenyl)methyl]-3-[(6-phenylmethoxy-1,3-benzodioxol-5-yl)methylidene]piperazine-2,5-dione
CID 10722525
propan-2-yl (6R,11aS)-7,8,10-trimethoxy-9-methyl-1,4-dioxo-6-(phenylmethoxymethyl)-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-2-carboxylate
CID 102169068
tert-butyl (3S,5S,6R)-3-[(2,4-dimethoxy-3-methyl-5-phenylmethoxyphenyl)methyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate
CID 11621486
N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 55647454
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CID 142628845
propan-2-yl (1R,9S)-11-benzyl-4-methoxy-5-methyl-12-[[7-methyl-6-(4-methylphenyl)sulfonyloxy-1,3-benzodioxol-5-yl]methylidene]-10-oxo-3-phenylmethoxy-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 122407996
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(/C=C2/CN(C(=O)OC(C)C)[C@@H](Cc3cc(OC)c(OC)c(C)c3OC)C(=O)N2Cc2ccccc2)c(OC)c(C)c1OC.
What is the InChIKey of 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?
The InChIKey is DNIQWIVDIWQDKH-KXXVVDRPSA-N. The full InChI is InChI=1S/C37H46N2O9/c1-22(2)48-37(41)39-21-28(16-26-18-30(42-5)34(46-9)23(3)32(26)44-7)38(20-25-14-12-11-13-15-25)36(40)29(39)17-27-19-31(43-6)35(47-10)24(4)33(27)45-8/h11-16,18-19,22,29H,17,20-21H2,1-10H3/b28-16-/t29-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 662.78 g/mol, XLogP of 6.20, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102575850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).