[3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[1-methyl-5-(methylaminomethyl)pyrazol-4-yl]indol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylprop-2-en-1-one

C49H69N9O6 — CID 166144706

About [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[1-methyl-5-(methylaminomethyl)pyrazol-4-yl]indol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylprop-2-en-1-one

[3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[1-methyl-5-(methylaminomethyl)pyrazol-4-yl]indol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylprop-2-en-1-one (PubChem CID 166144706) has the molecular formula C49H69N9O6 and a molecular weight of 880.15 g/mol. Its IUPAC name is [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[1-methyl-5-(methylaminomethyl)pyrazol-4-yl]indol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylprop-2-en-1-one.

Molecular Properties

• Compound Name: [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[1-methyl-5-(methylaminomethyl)pyrazol-4-yl]indol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylprop-2-en-1-one
• PubChem CID: 166144706
• Molecular Formula: C49H69N9O6
• Molecular Weight: 880.15 g/mol
• Exact Mass: 879.54
• IUPAC Name: [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[1-methyl-5-(methylaminomethyl)pyrazol-4-yl]indol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylprop-2-en-1-one
• SMILES: C=CC(=O)N1CCCC1.CCn1c(-c2cnn(C)c2CNC)c(CC(C)(C)COC=O)c2cc(-c3cccc(CC(NC(=O)C(C(C)C)N(C)C=O)C(=O)N4CCCCN4)c3)ccc21
• InChI: InChI=1S/C42H58N8O5.C7H11NO/c1-9-49-36-16-15-31(21-32(36)33(22-42(4,5)25-55-27-52)39(49)34-23-45-48(8)37(34)24-43-6)30-14-12-13-29(19-30)20-35(41(54)50-18-11-10-17-44-50)46-40(53)38(28(2)3)47(7)26-51;1-2-7(9)8-5-3-4-6-8/h12-16,19,21,23,26-28,35,38,43-44H,9-11,17-18,20,22,24-25H2,1-8H3,(H,46,53);2H,1,3-6H2
• InChIKey: ZIWPLGSNHZHVRI-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 163.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	880.15
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[1-methyl-5-(methylaminomethyl)pyrazol-4-yl]indol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylprop-2-en-1-one?

The IUPAC name of [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[1-methyl-5-(methylaminomethyl)pyrazol-4-yl]indol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylprop-2-en-1-one (CID 166144706) is [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[1-methyl-5-(methylaminomethyl)pyrazol-4-yl]indol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylprop-2-en-1-one.

What is the SMILES notation for [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[1-methyl-5-(methylaminomethyl)pyrazol-4-yl]indol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylprop-2-en-1-one?

The canonical SMILES for [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[1-methyl-5-(methylaminomethyl)pyrazol-4-yl]indol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylprop-2-en-1-one is C=CC(=O)N1CCCC1.CCn1c(-c2cnn(C)c2CNC)c(CC(C)(C)COC=O)c2cc(-c3cccc(CC(NC(=O)C(C(C)C)N(C)C=O)C(=O)N4CCCCN4)c3)ccc21.

What is the InChIKey of [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[1-methyl-5-(methylaminomethyl)pyrazol-4-yl]indol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylprop-2-en-1-one?

The InChIKey is ZIWPLGSNHZHVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H58N8O5.C7H11NO/c1-9-49-36-16-15-31(21-32(36)33(22-42(4,5)25-55-27-52)39(49)34-23-45-48(8)37(34)24-43-6)30-14-12-13-29(19-30)20-35(41(54)50-18-11-10-17-44-50)46-40(53)38(28(2)3)47(7)26-51;1-2-7(9)8-5-3-4-6-8/h12-16,19,21,23,26-28,35,38,43-44H,9-11,17-18,20,22,24-25H2,1-8H3,(H,46,53);2H,1,3-6H2.

What are the key properties of [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[1-methyl-5-(methylaminomethyl)pyrazol-4-yl]indol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylprop-2-en-1-one?

[3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[1-methyl-5-(methylaminomethyl)pyrazol-4-yl]indol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylprop-2-en-1-one has a molecular weight of 880.15 g/mol, XLogP of 5.25, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[1-methyl-5-(methylaminomethyl)pyrazol-4-yl]indol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 166144706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).