ethyl (3Z,5E,8Z,10E)-6-methyl-1-[3-(methylamino)propyl]-2-oxo-4-[4-(1-thiophen-2-ylethenyl)piperazin-1-yl]-1-azacycloundeca-3,5,8,10-tetraene-3-carboxylate

C28H38N4O3S — CID 143011000

IUPACethyl (3Z,5E,8Z,10E)-6-methyl-1-[3-(methylamino)propyl]-2-oxo-4-[4-(1-thiophen-2-ylethenyl)piperazin-1-yl]-1-azacycloundeca-3,5,8,10-tetraene-3-carboxylate
SMILESC=C(c1cccs1)N1CCN(C2=C(\C(=O)OCC)C(=O)N(CCCNC)/C=C/C=C\C\C(C)=C\2)CC1
InChIInChI=1S/C28H38N4O3S/c1-5-35-28(34)26-24(31-18-16-30(17-19-31)23(3)25-12-9-20-36-25)21-22(2)11-7-6-8-14-32(27(26)33)15-10-13-29-4/h6-9,12,14,20-21,29H,3,5,10-11,13,15-19H2,1-2,4H3/b7-6-,14-8+,22-21+,26-24-
InChIKeySSDZIXAHVANADI-ITMDIEFHSA-N
MW510.70 g/mol
LogP4.01
Rot. Bonds9

About ethyl (3Z,5E,8Z,10E)-6-methyl-1-[3-(methylamino)propyl]-2-oxo-4-[4-(1-thiophen-2-ylethenyl)piperazin-1-yl]-1-azacycloundeca-3,5,8,10-tetraene-3-carboxylate

ethyl (3Z,5E,8Z,10E)-6-methyl-1-[3-(methylamino)propyl]-2-oxo-4-[4-(1-thiophen-2-ylethenyl)piperazin-1-yl]-1-azacycloundeca-3,5,8,10-tetraene-3-carboxylate (PubChem CID 143011000) has the molecular formula C28H38N4O3S and a molecular weight of 510.70 g/mol. Its IUPAC name is ethyl (3Z,5E,8Z,10E)-6-methyl-1-[3-(methylamino)propyl]-2-oxo-4-[4-(1-thiophen-2-ylethenyl)piperazin-1-yl]-1-azacycloundeca-3,5,8,10-tetraene-3-carboxylate.

Molecular Properties

Compound Nameethyl (3Z,5E,8Z,10E)-6-methyl-1-[3-(methylamino)propyl]-2-oxo-4-[4-(1-thiophen-2-ylethenyl)piperazin-1-yl]-1-azacycloundeca-3,5,8,10-tetraene-3-carboxylate
PubChem CID143011000
Molecular FormulaC28H38N4O3S
Molecular Weight510.70 g/mol
Exact Mass510.27
IUPAC Nameethyl (3Z,5E,8Z,10E)-6-methyl-1-[3-(methylamino)propyl]-2-oxo-4-[4-(1-thiophen-2-ylethenyl)piperazin-1-yl]-1-azacycloundeca-3,5,8,10-tetraene-3-carboxylate
SMILESC=C(c1cccs1)N1CCN(C2=C(\C(=O)OCC)C(=O)N(CCCNC)/C=C/C=C\C\C(C)=C\2)CC1
InChIInChI=1S/C28H38N4O3S/c1-5-35-28(34)26-24(31-18-16-30(17-19-31)23(3)25-12-9-20-36-25)21-22(2)11-7-6-8-14-32(27(26)33)15-10-13-29-4/h6-9,12,14,20-21,29H,3,5,10-11,13,15-19H2,1-2,4H3/b7-6-,14-8+,22-21+,26-24-
InChIKeySSDZIXAHVANADI-ITMDIEFHSA-N
XLogP4.01
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.70
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze ethyl (3Z,5E,8Z,10E)-6-methyl-1-[3-(methylamino)propyl]-2-oxo-4-[4-(1-thiophen-2-ylethenyl)piperazin-1-yl]-1-azacycloundeca-3,5,8,10-tetraene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3Z,5E,8Z,10E)-6-methyl-1-[3-(methylamino)propyl]-2-oxo-4-[4-(1-thiophen-2-ylethenyl)piperazin-1-yl]-1-azacycloundeca-3,5,8,10-tetraene-3-carboxylate?
The IUPAC name of ethyl (3Z,5E,8Z,10E)-6-methyl-1-[3-(methylamino)propyl]-2-oxo-4-[4-(1-thiophen-2-ylethenyl)piperazin-1-yl]-1-azacycloundeca-3,5,8,10-tetraene-3-carboxylate (CID 143011000) is ethyl (3Z,5E,8Z,10E)-6-methyl-1-[3-(methylamino)propyl]-2-oxo-4-[4-(1-thiophen-2-ylethenyl)piperazin-1-yl]-1-azacycloundeca-3,5,8,10-tetraene-3-carboxylate.
What is the SMILES notation for ethyl (3Z,5E,8Z,10E)-6-methyl-1-[3-(methylamino)propyl]-2-oxo-4-[4-(1-thiophen-2-ylethenyl)piperazin-1-yl]-1-azacycloundeca-3,5,8,10-tetraene-3-carboxylate?
The canonical SMILES for ethyl (3Z,5E,8Z,10E)-6-methyl-1-[3-(methylamino)propyl]-2-oxo-4-[4-(1-thiophen-2-ylethenyl)piperazin-1-yl]-1-azacycloundeca-3,5,8,10-tetraene-3-carboxylate is C=C(c1cccs1)N1CCN(C2=C(\C(=O)OCC)C(=O)N(CCCNC)/C=C/C=C\C\C(C)=C\2)CC1.
What is the InChIKey of ethyl (3Z,5E,8Z,10E)-6-methyl-1-[3-(methylamino)propyl]-2-oxo-4-[4-(1-thiophen-2-ylethenyl)piperazin-1-yl]-1-azacycloundeca-3,5,8,10-tetraene-3-carboxylate?
The InChIKey is SSDZIXAHVANADI-ITMDIEFHSA-N. The full InChI is InChI=1S/C28H38N4O3S/c1-5-35-28(34)26-24(31-18-16-30(17-19-31)23(3)25-12-9-20-36-25)21-22(2)11-7-6-8-14-32(27(26)33)15-10-13-29-4/h6-9,12,14,20-21,29H,3,5,10-11,13,15-19H2,1-2,4H3/b7-6-,14-8+,22-21+,26-24-.
What are the key properties of ethyl (3Z,5E,8Z,10E)-6-methyl-1-[3-(methylamino)propyl]-2-oxo-4-[4-(1-thiophen-2-ylethenyl)piperazin-1-yl]-1-azacycloundeca-3,5,8,10-tetraene-3-carboxylate?
ethyl (3Z,5E,8Z,10E)-6-methyl-1-[3-(methylamino)propyl]-2-oxo-4-[4-(1-thiophen-2-ylethenyl)piperazin-1-yl]-1-azacycloundeca-3,5,8,10-tetraene-3-carboxylate has a molecular weight of 510.70 g/mol, XLogP of 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3Z,5E,8Z,10E)-6-methyl-1-[3-(methylamino)propyl]-2-oxo-4-[4-(1-thiophen-2-ylethenyl)piperazin-1-yl]-1-azacycloundeca-3,5,8,10-tetraene-3-carboxylate is sourced from PubChem (CID 143011000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).