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

C37H36N4O6S — CID 6804390

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

methyl 4-[8-[N-[[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-C-methylcarbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate (PubChem CID 6804390) has the molecular formula C37H36N4O6S and a molecular weight of 664.78 g/mol. Its IUPAC name is methyl 4-[8-[N-[[2-(N-(4-methoxyphenyl)sulfonylanilino)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-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-C-methylcarbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
• PubChem CID: 6804390
• Molecular Formula: C37H36N4O6S
• Molecular Weight: 664.78 g/mol
• Exact Mass: 664.24
• IUPAC Name: methyl 4-[8-[N-[[2-(N-(4-methoxyphenyl)sulfonylanilino)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(c4ccccc4)S(=O)(=O)c4ccc(OC)cc4)cc3C3C=CCC32)cc1
• InChI: InChI=1S/C37H36N4O6S/c1-24(39-40-35(42)23-41(28-8-5-4-6-9-28)48(44,45)30-19-17-29(46-2)18-20-30)27-16-21-34-33(22-27)31-10-7-11-32(31)36(38-34)25-12-14-26(15-13-25)37(43)47-3/h4-10,12-22,31-32,36,38H,11,23H2,1-3H3,(H,40,42)
• InChIKey: AXCDWNRASRWCQJ-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 126.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.78
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[8-[N-[[2-(N-(4-methoxyphenyl)sulfonylanilino)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-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-C-methylcarbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate (CID 6804390) is methyl 4-[8-[N-[[2-(N-(4-methoxyphenyl)sulfonylanilino)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-(4-methoxyphenyl)sulfonylanilino)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-(4-methoxyphenyl)sulfonylanilino)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(c4ccccc4)S(=O)(=O)c4ccc(OC)cc4)cc3C3C=CCC32)cc1.

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

The InChIKey is AXCDWNRASRWCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N4O6S/c1-24(39-40-35(42)23-41(28-8-5-4-6-9-28)48(44,45)30-19-17-29(46-2)18-20-30)27-16-21-34-33(22-27)31-10-7-11-32(31)36(38-34)25-12-14-26(15-13-25)37(43)47-3/h4-10,12-22,31-32,36,38H,11,23H2,1-3H3,(H,40,42).

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

methyl 4-[8-[N-[[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-C-methylcarbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate has a molecular weight of 664.78 g/mol, XLogP of 6.04, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[8-[N-[[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-C-methylcarbonimidoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate is sourced from PubChem (CID 6804390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).