N-(2-cyano-4-methylpent-1-en-3-yl)-N-methylformamide;[3-[5-[3-[3-(4,5-dihydro-3H-pyridazin-2-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(hydroxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;(E)-2-(pyrrolidine-1-carbonyl)but-2-enenitrile

C53H66N8O7 — CID 169183530

About N-(2-cyano-4-methylpent-1-en-3-yl)-N-methylformamide;[3-[5-[3-[3-(4,5-dihydro-3H-pyridazin-2-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(hydroxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;(E)-2-(pyrrolidine-1-carbonyl)but-2-enenitrile

N-(2-cyano-4-methylpent-1-en-3-yl)-N-methylformamide;[3-[5-[3-[3-(4,5-dihydro-3H-pyridazin-2-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(hydroxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;(E)-2-(pyrrolidine-1-carbonyl)but-2-enenitrile (PubChem CID 169183530) has the molecular formula C53H66N8O7 and a molecular weight of 927.16 g/mol. Its IUPAC name is N-(2-cyano-4-methylpent-1-en-3-yl)-N-methylformamide;[3-[5-[3-[3-(4,5-dihydro-3H-pyridazin-2-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(hydroxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;(E)-2-(pyrrolidine-1-carbonyl)but-2-enenitrile.

Molecular Properties

• Compound Name: N-(2-cyano-4-methylpent-1-en-3-yl)-N-methylformamide;[3-[5-[3-[3-(4,5-dihydro-3H-pyridazin-2-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(hydroxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;(E)-2-(pyrrolidine-1-carbonyl)but-2-enenitrile
• PubChem CID: 169183530
• Molecular Formula: C53H66N8O7
• Molecular Weight: 927.16 g/mol
• Exact Mass: 926.51
• IUPAC Name: N-(2-cyano-4-methylpent-1-en-3-yl)-N-methylformamide;[3-[5-[3-[3-(4,5-dihydro-3H-pyridazin-2-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(hydroxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;(E)-2-(pyrrolidine-1-carbonyl)but-2-enenitrile
• SMILES: C/C=C(\C#N)C(=O)N1CCCC1.C=C(C#N)C(C(C)C)N(C)C=O.CCn1c(-c2cccnc2CO)c(CC(C)(C)COC=O)c2cc(-c3cc(O)cc(CCC(=O)N4CCCC=N4)c3)ccc21
• InChI: InChI=1S/C35H40N4O5.C9H12N2O.C9H14N2O/c1-4-38-32-11-10-25(26-16-24(17-27(42)18-26)9-12-33(43)39-15-6-5-14-37-39)19-29(32)30(20-35(2,3)22-44-23-41)34(38)28-8-7-13-36-31(28)21-40;1-2-8(7-10)9(12)11-5-3-4-6-11;1-7(2)9(8(3)5-10)11(4)6-12/h7-8,10-11,13-14,16-19,23,40,42H,4-6,9,12,15,20-22H2,1-3H3;2H,3-6H2,1H3;6-7,9H,3H2,1-2,4H3/b;8-2+
• InChIKey: ZYOOCYGRJJCKPJ-AMXXHLIUSA-N
• XLogP: 8.13
• TPSA: 205.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	927.16
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-4-methylpent-1-en-3-yl)-N-methylformamide;[3-[5-[3-[3-(4,5-dihydro-3H-pyridazin-2-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(hydroxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;(E)-2-(pyrrolidine-1-carbonyl)but-2-enenitrile?

The IUPAC name of N-(2-cyano-4-methylpent-1-en-3-yl)-N-methylformamide;[3-[5-[3-[3-(4,5-dihydro-3H-pyridazin-2-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(hydroxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;(E)-2-(pyrrolidine-1-carbonyl)but-2-enenitrile (CID 169183530) is N-(2-cyano-4-methylpent-1-en-3-yl)-N-methylformamide;[3-[5-[3-[3-(4,5-dihydro-3H-pyridazin-2-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(hydroxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;(E)-2-(pyrrolidine-1-carbonyl)but-2-enenitrile.

What is the SMILES notation for N-(2-cyano-4-methylpent-1-en-3-yl)-N-methylformamide;[3-[5-[3-[3-(4,5-dihydro-3H-pyridazin-2-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(hydroxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;(E)-2-(pyrrolidine-1-carbonyl)but-2-enenitrile?

The canonical SMILES for N-(2-cyano-4-methylpent-1-en-3-yl)-N-methylformamide;[3-[5-[3-[3-(4,5-dihydro-3H-pyridazin-2-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(hydroxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;(E)-2-(pyrrolidine-1-carbonyl)but-2-enenitrile is C/C=C(\C#N)C(=O)N1CCCC1.C=C(C#N)C(C(C)C)N(C)C=O.CCn1c(-c2cccnc2CO)c(CC(C)(C)COC=O)c2cc(-c3cc(O)cc(CCC(=O)N4CCCC=N4)c3)ccc21.

What is the InChIKey of N-(2-cyano-4-methylpent-1-en-3-yl)-N-methylformamide;[3-[5-[3-[3-(4,5-dihydro-3H-pyridazin-2-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(hydroxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;(E)-2-(pyrrolidine-1-carbonyl)but-2-enenitrile?

The InChIKey is ZYOOCYGRJJCKPJ-AMXXHLIUSA-N. The full InChI is InChI=1S/C35H40N4O5.C9H12N2O.C9H14N2O/c1-4-38-32-11-10-25(26-16-24(17-27(42)18-26)9-12-33(43)39-15-6-5-14-37-39)19-29(32)30(20-35(2,3)22-44-23-41)34(38)28-8-7-13-36-31(28)21-40;1-2-8(7-10)9(12)11-5-3-4-6-11;1-7(2)9(8(3)5-10)11(4)6-12/h7-8,10-11,13-14,16-19,23,40,42H,4-6,9,12,15,20-22H2,1-3H3;2H,3-6H2,1H3;6-7,9H,3H2,1-2,4H3/b;8-2+;.

What are the key properties of N-(2-cyano-4-methylpent-1-en-3-yl)-N-methylformamide;[3-[5-[3-[3-(4,5-dihydro-3H-pyridazin-2-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(hydroxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;(E)-2-(pyrrolidine-1-carbonyl)but-2-enenitrile?

N-(2-cyano-4-methylpent-1-en-3-yl)-N-methylformamide;[3-[5-[3-[3-(4,5-dihydro-3H-pyridazin-2-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(hydroxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;(E)-2-(pyrrolidine-1-carbonyl)but-2-enenitrile has a molecular weight of 927.16 g/mol, XLogP of 8.13, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-cyano-4-methylpent-1-en-3-yl)-N-methylformamide;[3-[5-[3-[3-(4,5-dihydro-3H-pyridazin-2-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(hydroxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;(E)-2-(pyrrolidine-1-carbonyl)but-2-enenitrile is sourced from PubChem (CID 169183530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).