azane;(Z)-4-hydroxy-4-oxobut-2-enoate;(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]-4-(2,3,4-trimethoxyphenyl)but-3-en-1-one

C27H40N4O9 — CID 6435333

About azane;(Z)-4-hydroxy-4-oxobut-2-enoate;(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]-4-(2,3,4-trimethoxyphenyl)but-3-en-1-one

azane;(Z)-4-hydroxy-4-oxobut-2-enoate;(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]-4-(2,3,4-trimethoxyphenyl)but-3-en-1-one (PubChem CID 6435333) has the molecular formula C27H40N4O9 and a molecular weight of 564.64 g/mol. Its IUPAC name is azane;(Z)-4-hydroxy-4-oxobut-2-enoate;(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]-4-(2,3,4-trimethoxyphenyl)but-3-en-1-one.

Molecular Properties

• Compound Name: azane;(Z)-4-hydroxy-4-oxobut-2-enoate;(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]-4-(2,3,4-trimethoxyphenyl)but-3-en-1-one
• PubChem CID: 6435333
• Molecular Formula: C27H40N4O9
• Molecular Weight: 564.64 g/mol
• Exact Mass: 564.28
• IUPAC Name: azane;(Z)-4-hydroxy-4-oxobut-2-enoate;(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]-4-(2,3,4-trimethoxyphenyl)but-3-en-1-one
• SMILES: COc1ccc(/C=C/CC(=O)N2CC[NH+](CC(=O)N3CCCC3)CC2)c(OC)c1OC.N.O=C([O-])/C=C\C(=O)O
• InChI: InChI=1S/C23H33N3O5.C4H4O4.H3N/c1-29-19-10-9-18(22(30-2)23(19)31-3)7-6-8-20(27)26-15-13-24(14-16-26)17-21(28)25-11-4-5-12-25;5-3(6)1-2-4(7)8;/h6-7,9-10H,4-5,8,11-17H2,1-3H3;1-2H,(H,5,6)(H,7,8);1H3/b7-6+;2-1-
• InChIKey: KLAJBIWBGZDPTM-IKKVEHJZSA-N
• XLogP: -1.00
• TPSA: 185.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.64
LogP ≤ 5	-1.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of azane;(Z)-4-hydroxy-4-oxobut-2-enoate;(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]-4-(2,3,4-trimethoxyphenyl)but-3-en-1-one?

The IUPAC name of azane;(Z)-4-hydroxy-4-oxobut-2-enoate;(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]-4-(2,3,4-trimethoxyphenyl)but-3-en-1-one (CID 6435333) is azane;(Z)-4-hydroxy-4-oxobut-2-enoate;(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]-4-(2,3,4-trimethoxyphenyl)but-3-en-1-one.

What is the SMILES notation for azane;(Z)-4-hydroxy-4-oxobut-2-enoate;(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]-4-(2,3,4-trimethoxyphenyl)but-3-en-1-one?

The canonical SMILES for azane;(Z)-4-hydroxy-4-oxobut-2-enoate;(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]-4-(2,3,4-trimethoxyphenyl)but-3-en-1-one is COc1ccc(/C=C/CC(=O)N2CC[NH+](CC(=O)N3CCCC3)CC2)c(OC)c1OC.N.O=C([O-])/C=C\C(=O)O.

What is the InChIKey of azane;(Z)-4-hydroxy-4-oxobut-2-enoate;(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]-4-(2,3,4-trimethoxyphenyl)but-3-en-1-one?

The InChIKey is KLAJBIWBGZDPTM-IKKVEHJZSA-N. The full InChI is InChI=1S/C23H33N3O5.C4H4O4.H3N/c1-29-19-10-9-18(22(30-2)23(19)31-3)7-6-8-20(27)26-15-13-24(14-16-26)17-21(28)25-11-4-5-12-25;5-3(6)1-2-4(7)8;/h6-7,9-10H,4-5,8,11-17H2,1-3H3;1-2H,(H,5,6)(H,7,8);1H3/b7-6+;2-1-;.

What are the key properties of azane;(Z)-4-hydroxy-4-oxobut-2-enoate;(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]-4-(2,3,4-trimethoxyphenyl)but-3-en-1-one?

azane;(Z)-4-hydroxy-4-oxobut-2-enoate;(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]-4-(2,3,4-trimethoxyphenyl)but-3-en-1-one has a molecular weight of 564.64 g/mol, XLogP of -1.00, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for azane;(Z)-4-hydroxy-4-oxobut-2-enoate;(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]-4-(2,3,4-trimethoxyphenyl)but-3-en-1-one is sourced from PubChem (CID 6435333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).