2-[(5Z)-3-[3-[(5Z)-3-(2-hydroxyethyl)-2,4,6-trioxo-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-diazinan-1-yl]propyl]-2,4,6-trioxo-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-diazinan-1-yl]ethyl prop-2-enoate

C44H48N6O9 — CID 58814585

About 2-[(5Z)-3-[3-[(5Z)-3-(2-hydroxyethyl)-2,4,6-trioxo-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-diazinan-1-yl]propyl]-2,4,6-trioxo-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-diazinan-1-yl]ethyl prop-2-enoate

2-[(5Z)-3-[3-[(5Z)-3-(2-hydroxyethyl)-2,4,6-trioxo-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-diazinan-1-yl]propyl]-2,4,6-trioxo-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-diazinan-1-yl]ethyl prop-2-enoate (PubChem CID 58814585) has the molecular formula C44H48N6O9 and a molecular weight of 804.90 g/mol. Its IUPAC name is 2-[(5Z)-3-[3-[(5Z)-3-(2-hydroxyethyl)-2,4,6-trioxo-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-diazinan-1-yl]propyl]-2,4,6-trioxo-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-diazinan-1-yl]ethyl prop-2-enoate.

Molecular Properties

• Compound Name: 2-[(5Z)-3-[3-[(5Z)-3-(2-hydroxyethyl)-2,4,6-trioxo-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-diazinan-1-yl]propyl]-2,4,6-trioxo-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-diazinan-1-yl]ethyl prop-2-enoate
• PubChem CID: 58814585
• Molecular Formula: C44H48N6O9
• Molecular Weight: 804.90 g/mol
• Exact Mass: 804.35
• IUPAC Name: 2-[(5Z)-3-[3-[(5Z)-3-(2-hydroxyethyl)-2,4,6-trioxo-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-diazinan-1-yl]propyl]-2,4,6-trioxo-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-diazinan-1-yl]ethyl prop-2-enoate
• SMILES: C=CC(=O)OCCN1C(=O)/C(=C\C=C2\N(C)c3ccccc3C2(C)C)C(=O)N(CCCN2C(=O)/C(=C/C=C3/N(C)c4ccccc4C3(C)C)C(=O)N(CCO)C2=O)C1=O
• InChI: InChI=1S/C44H48N6O9/c1-8-36(52)59-27-25-50-40(56)29(19-21-35-44(4,5)31-15-10-12-17-33(31)46(35)7)38(54)48(42(50)58)23-13-22-47-37(53)28(39(55)49(24-26-51)41(47)57)18-20-34-43(2,3)30-14-9-11-16-32(30)45(34)6/h8-12,14-21,51H,1,13,22-27H2,2-7H3/b28-18-,29-19-,34-20+,35-21+
• InChIKey: QGRMVKGFOAZHLY-CXTALKRKSA-N
• XLogP: 4.16
• TPSA: 168.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.90
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-3-[3-[(5Z)-3-(2-hydroxyethyl)-2,4,6-trioxo-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-diazinan-1-yl]propyl]-2,4,6-trioxo-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-diazinan-1-yl]ethyl prop-2-enoate?

The IUPAC name of 2-[(5Z)-3-[3-[(5Z)-3-(2-hydroxyethyl)-2,4,6-trioxo-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-diazinan-1-yl]propyl]-2,4,6-trioxo-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-diazinan-1-yl]ethyl prop-2-enoate (CID 58814585) is 2-[(5Z)-3-[3-[(5Z)-3-(2-hydroxyethyl)-2,4,6-trioxo-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-diazinan-1-yl]propyl]-2,4,6-trioxo-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-diazinan-1-yl]ethyl prop-2-enoate.

What is the SMILES notation for 2-[(5Z)-3-[3-[(5Z)-3-(2-hydroxyethyl)-2,4,6-trioxo-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-diazinan-1-yl]propyl]-2,4,6-trioxo-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-diazinan-1-yl]ethyl prop-2-enoate?

The canonical SMILES for 2-[(5Z)-3-[3-[(5Z)-3-(2-hydroxyethyl)-2,4,6-trioxo-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-diazinan-1-yl]propyl]-2,4,6-trioxo-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-diazinan-1-yl]ethyl prop-2-enoate is C=CC(=O)OCCN1C(=O)/C(=C\C=C2\N(C)c3ccccc3C2(C)C)C(=O)N(CCCN2C(=O)/C(=C/C=C3/N(C)c4ccccc4C3(C)C)C(=O)N(CCO)C2=O)C1=O.

What is the InChIKey of 2-[(5Z)-3-[3-[(5Z)-3-(2-hydroxyethyl)-2,4,6-trioxo-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-diazinan-1-yl]propyl]-2,4,6-trioxo-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-diazinan-1-yl]ethyl prop-2-enoate?

The InChIKey is QGRMVKGFOAZHLY-CXTALKRKSA-N. The full InChI is InChI=1S/C44H48N6O9/c1-8-36(52)59-27-25-50-40(56)29(19-21-35-44(4,5)31-15-10-12-17-33(31)46(35)7)38(54)48(42(50)58)23-13-22-47-37(53)28(39(55)49(24-26-51)41(47)57)18-20-34-43(2,3)30-14-9-11-16-32(30)45(34)6/h8-12,14-21,51H,1,13,22-27H2,2-7H3/b28-18-,29-19-,34-20+,35-21+.

What are the key properties of 2-[(5Z)-3-[3-[(5Z)-3-(2-hydroxyethyl)-2,4,6-trioxo-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-diazinan-1-yl]propyl]-2,4,6-trioxo-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-diazinan-1-yl]ethyl prop-2-enoate?

2-[(5Z)-3-[3-[(5Z)-3-(2-hydroxyethyl)-2,4,6-trioxo-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-diazinan-1-yl]propyl]-2,4,6-trioxo-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-diazinan-1-yl]ethyl prop-2-enoate has a molecular weight of 804.90 g/mol, XLogP of 4.16, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-3-[3-[(5Z)-3-(2-hydroxyethyl)-2,4,6-trioxo-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-diazinan-1-yl]propyl]-2,4,6-trioxo-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-diazinan-1-yl]ethyl prop-2-enoate is sourced from PubChem (CID 58814585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).