prop-2-enyl (4S)-3-[[5-[2-[4-(3-azidopropyl)-1,4-dimethylpiperazine-1,4-diium-1-yl]ethyl]-2H-benzo[cd]indol-1-yl]methyl]-4-methyl-7-oxo-6-(1-prop-2-enoxycarbonyloxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C40H53N7O6+2 — CID 59968874

About prop-2-enyl (4S)-3-[[5-[2-[4-(3-azidopropyl)-1,4-dimethylpiperazine-1,4-diium-1-yl]ethyl]-2H-benzo[cd]indol-1-yl]methyl]-4-methyl-7-oxo-6-(1-prop-2-enoxycarbonyloxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

prop-2-enyl (4S)-3-[[5-[2-[4-(3-azidopropyl)-1,4-dimethylpiperazine-1,4-diium-1-yl]ethyl]-2H-benzo[cd]indol-1-yl]methyl]-4-methyl-7-oxo-6-(1-prop-2-enoxycarbonyloxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 59968874) has the molecular formula C40H53N7O6+2 and a molecular weight of 727.91 g/mol. Its IUPAC name is prop-2-enyl (4S)-3-[[5-[2-[4-(3-azidopropyl)-1,4-dimethylpiperazine-1,4-diium-1-yl]ethyl]-2H-benzo[cd]indol-1-yl]methyl]-4-methyl-7-oxo-6-(1-prop-2-enoxycarbonyloxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (4S)-3-[[5-[2-[4-(3-azidopropyl)-1,4-dimethylpiperazine-1,4-diium-1-yl]ethyl]-2H-benzo[cd]indol-1-yl]methyl]-4-methyl-7-oxo-6-(1-prop-2-enoxycarbonyloxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 59968874
• Molecular Formula: C40H53N7O6+2
• Molecular Weight: 727.91 g/mol
• Exact Mass: 727.40
• IUPAC Name: prop-2-enyl (4S)-3-[[5-[2-[4-(3-azidopropyl)-1,4-dimethylpiperazine-1,4-diium-1-yl]ethyl]-2H-benzo[cd]indol-1-yl]methyl]-4-methyl-7-oxo-6-(1-prop-2-enoxycarbonyloxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C=CCOC(=O)OC(C)C1C(=O)N2C(C(=O)OCC=C)=C(CN3Cc4ccc(CC[N+]5(C)CC[N+](C)(CCCN=[N+]=[N-])CC5)c5cccc3c45)[C@H](C)C12
• InChI: InChI=1S/C40H53N7O6/c1-7-23-51-39(49)37-32(27(3)36-34(38(48)45(36)37)28(4)53-40(50)52-24-8-2)26-44-25-30-14-13-29(31-11-9-12-33(44)35(30)31)15-18-47(6)21-19-46(5,20-22-47)17-10-16-42-43-41/h7-9,11-14,27-28,34,36H,1-2,10,15-26H2,3-6H3/q+2/t27-,28?,34?,36?,46?,47?/m0/s1
• InChIKey: PFIWUZKUVMVMRL-PEJQXZJPSA-N
• XLogP: 5.50
• TPSA: 134.14 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.91
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (4S)-3-[[5-[2-[4-(3-azidopropyl)-1,4-dimethylpiperazine-1,4-diium-1-yl]ethyl]-2H-benzo[cd]indol-1-yl]methyl]-4-methyl-7-oxo-6-(1-prop-2-enoxycarbonyloxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of prop-2-enyl (4S)-3-[[5-[2-[4-(3-azidopropyl)-1,4-dimethylpiperazine-1,4-diium-1-yl]ethyl]-2H-benzo[cd]indol-1-yl]methyl]-4-methyl-7-oxo-6-(1-prop-2-enoxycarbonyloxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 59968874) is prop-2-enyl (4S)-3-[[5-[2-[4-(3-azidopropyl)-1,4-dimethylpiperazine-1,4-diium-1-yl]ethyl]-2H-benzo[cd]indol-1-yl]methyl]-4-methyl-7-oxo-6-(1-prop-2-enoxycarbonyloxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for prop-2-enyl (4S)-3-[[5-[2-[4-(3-azidopropyl)-1,4-dimethylpiperazine-1,4-diium-1-yl]ethyl]-2H-benzo[cd]indol-1-yl]methyl]-4-methyl-7-oxo-6-(1-prop-2-enoxycarbonyloxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for prop-2-enyl (4S)-3-[[5-[2-[4-(3-azidopropyl)-1,4-dimethylpiperazine-1,4-diium-1-yl]ethyl]-2H-benzo[cd]indol-1-yl]methyl]-4-methyl-7-oxo-6-(1-prop-2-enoxycarbonyloxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C=CCOC(=O)OC(C)C1C(=O)N2C(C(=O)OCC=C)=C(CN3Cc4ccc(CC[N+]5(C)CC[N+](C)(CCCN=[N+]=[N-])CC5)c5cccc3c45)[C@H](C)C12.

What is the InChIKey of prop-2-enyl (4S)-3-[[5-[2-[4-(3-azidopropyl)-1,4-dimethylpiperazine-1,4-diium-1-yl]ethyl]-2H-benzo[cd]indol-1-yl]methyl]-4-methyl-7-oxo-6-(1-prop-2-enoxycarbonyloxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is PFIWUZKUVMVMRL-PEJQXZJPSA-N. The full InChI is InChI=1S/C40H53N7O6/c1-7-23-51-39(49)37-32(27(3)36-34(38(48)45(36)37)28(4)53-40(50)52-24-8-2)26-44-25-30-14-13-29(31-11-9-12-33(44)35(30)31)15-18-47(6)21-19-46(5,20-22-47)17-10-16-42-43-41/h7-9,11-14,27-28,34,36H,1-2,10,15-26H2,3-6H3/q+2/t27-,28?,34?,36?,46?,47?/m0/s1.

What are the key properties of prop-2-enyl (4S)-3-[[5-[2-[4-(3-azidopropyl)-1,4-dimethylpiperazine-1,4-diium-1-yl]ethyl]-2H-benzo[cd]indol-1-yl]methyl]-4-methyl-7-oxo-6-(1-prop-2-enoxycarbonyloxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

prop-2-enyl (4S)-3-[[5-[2-[4-(3-azidopropyl)-1,4-dimethylpiperazine-1,4-diium-1-yl]ethyl]-2H-benzo[cd]indol-1-yl]methyl]-4-methyl-7-oxo-6-(1-prop-2-enoxycarbonyloxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 727.91 g/mol, XLogP of 5.50, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (4S)-3-[[5-[2-[4-(3-azidopropyl)-1,4-dimethylpiperazine-1,4-diium-1-yl]ethyl]-2H-benzo[cd]indol-1-yl]methyl]-4-methyl-7-oxo-6-(1-prop-2-enoxycarbonyloxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 59968874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).