methyl 4-[8-[N-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]amino]-C-methylcarbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate

C36H33N5O7S — CID 6810674

About methyl 4-[8-[N-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]amino]-C-methylcarbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate

methyl 4-[8-[N-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]amino]-C-methylcarbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate (PubChem CID 6810674) has the molecular formula C36H33N5O7S and a molecular weight of 679.76 g/mol. Its IUPAC name is methyl 4-[8-[N-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]amino]-C-methylcarbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[8-[N-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]amino]-C-methylcarbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
• PubChem CID: 6810674
• Molecular Formula: C36H33N5O7S
• Molecular Weight: 679.76 g/mol
• Exact Mass: 679.21
• IUPAC Name: methyl 4-[8-[N-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]amino]-C-methylcarbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
• SMILES: COC(=O)c1ccc(C2Nc3ccc(C(C)=NNC(=O)CN(c4cccc([N+](=O)[O-])c4)S(=O)(=O)c4ccccc4)cc3C3C=CCC32)cc1
• InChI: InChI=1S/C36H33N5O7S/c1-23(38-39-34(42)22-40(27-8-6-9-28(21-27)41(44)45)49(46,47)29-10-4-3-5-11-29)26-18-19-33-32(20-26)30-12-7-13-31(30)35(37-33)24-14-16-25(17-15-24)36(43)48-2/h3-12,14-21,30-31,35,37H,13,22H2,1-2H3,(H,39,42)
• InChIKey: SKHFGGLUJKSTAS-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 160.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.76
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[8-[N-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]amino]-C-methylcarbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?

The IUPAC name of methyl 4-[8-[N-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]amino]-C-methylcarbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate (CID 6810674) is methyl 4-[8-[N-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]amino]-C-methylcarbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate.

What is the SMILES notation for methyl 4-[8-[N-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]amino]-C-methylcarbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?

The canonical SMILES for methyl 4-[8-[N-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]amino]-C-methylcarbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate is COC(=O)c1ccc(C2Nc3ccc(C(C)=NNC(=O)CN(c4cccc([N+](=O)[O-])c4)S(=O)(=O)c4ccccc4)cc3C3C=CCC32)cc1.

What is the InChIKey of methyl 4-[8-[N-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]amino]-C-methylcarbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?

The InChIKey is SKHFGGLUJKSTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N5O7S/c1-23(38-39-34(42)22-40(27-8-6-9-28(21-27)41(44)45)49(46,47)29-10-4-3-5-11-29)26-18-19-33-32(20-26)30-12-7-13-31(30)35(37-33)24-14-16-25(17-15-24)36(43)48-2/h3-12,14-21,30-31,35,37H,13,22H2,1-2H3,(H,39,42).

What are the key properties of methyl 4-[8-[N-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]amino]-C-methylcarbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?

methyl 4-[8-[N-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]amino]-C-methylcarbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate has a molecular weight of 679.76 g/mol, XLogP of 5.94, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[8-[N-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]amino]-C-methylcarbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate is sourced from PubChem (CID 6810674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).