N-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide

C27H31N3O4S — CID 55962053

About N-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide

N-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide (PubChem CID 55962053) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is N-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide.

Molecular Properties

• Compound Name: N-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide
• PubChem CID: 55962053
• Molecular Formula: C27H31N3O4S
• Molecular Weight: 493.63 g/mol
• Exact Mass: 493.20
• IUPAC Name: N-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide
• SMILES: CCS(=O)(=O)N(C)CCCNC(=O)c1c2c(nc3ccccc13)C(=Cc1ccc(OC)cc1)CC2
• InChI: InChI=1S/C27H31N3O4S/c1-4-35(32,33)30(2)17-7-16-28-27(31)25-22-8-5-6-9-24(22)29-26-20(12-15-23(25)26)18-19-10-13-21(34-3)14-11-19/h5-6,8-11,13-14,18H,4,7,12,15-17H2,1-3H3,(H,28,31)
• InChIKey: GNAOXSATOWBUJQ-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 88.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.63
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide?

The IUPAC name of N-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide (CID 55962053) is N-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide.

What is the SMILES notation for N-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide?

The canonical SMILES for N-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide is CCS(=O)(=O)N(C)CCCNC(=O)c1c2c(nc3ccccc13)C(=Cc1ccc(OC)cc1)CC2.

What is the InChIKey of N-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide?

The InChIKey is GNAOXSATOWBUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4S/c1-4-35(32,33)30(2)17-7-16-28-27(31)25-22-8-5-6-9-24(22)29-26-20(12-15-23(25)26)18-19-10-13-21(34-3)14-11-19/h5-6,8-11,13-14,18H,4,7,12,15-17H2,1-3H3,(H,28,31).

What are the key properties of N-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide?

N-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide has a molecular weight of 493.63 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide is sourced from PubChem (CID 55962053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).