N-[2-[3-(dimethylamino)propoxy]-5-(3'-methyl-2'-oxospiro[cyclopropane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-4-methoxybenzenesulfonamide

C31H33N5O5S — CID 146196925

About N-[2-[3-(dimethylamino)propoxy]-5-(3'-methyl-2'-oxospiro[cyclopropane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-4-methoxybenzenesulfonamide

N-[2-[3-(dimethylamino)propoxy]-5-(3'-methyl-2'-oxospiro[cyclopropane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-4-methoxybenzenesulfonamide (PubChem CID 146196925) has the molecular formula C31H33N5O5S and a molecular weight of 587.70 g/mol. Its IUPAC name is N-[2-[3-(dimethylamino)propoxy]-5-(3'-methyl-2'-oxospiro[cyclopropane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-4-methoxybenzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[3-(dimethylamino)propoxy]-5-(3'-methyl-2'-oxospiro[cyclopropane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-4-methoxybenzenesulfonamide
• PubChem CID: 146196925
• Molecular Formula: C31H33N5O5S
• Molecular Weight: 587.70 g/mol
• Exact Mass: 587.22
• IUPAC Name: N-[2-[3-(dimethylamino)propoxy]-5-(3'-methyl-2'-oxospiro[cyclopropane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-4-methoxybenzenesulfonamide
• SMILES: COc1ccc(S(=O)(=O)Nc2cc(-c3ccc4ncc5c(c4c3)C3(CC3)C(=O)N5C)cnc2OCCCN(C)C)cc1
• InChI: InChI=1S/C31H33N5O5S/c1-35(2)14-5-15-41-29-26(34-42(38,39)23-9-7-22(40-4)8-10-23)17-21(18-33-29)20-6-11-25-24(16-20)28-27(19-32-25)36(3)30(37)31(28)12-13-31/h6-11,16-19,34H,5,12-15H2,1-4H3
• InChIKey: FDDPLTUUTQIXIE-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 113.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.70
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(dimethylamino)propoxy]-5-(3'-methyl-2'-oxospiro[cyclopropane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-4-methoxybenzenesulfonamide?

The IUPAC name of N-[2-[3-(dimethylamino)propoxy]-5-(3'-methyl-2'-oxospiro[cyclopropane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-4-methoxybenzenesulfonamide (CID 146196925) is N-[2-[3-(dimethylamino)propoxy]-5-(3'-methyl-2'-oxospiro[cyclopropane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-4-methoxybenzenesulfonamide.

What is the SMILES notation for N-[2-[3-(dimethylamino)propoxy]-5-(3'-methyl-2'-oxospiro[cyclopropane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-4-methoxybenzenesulfonamide?

The canonical SMILES for N-[2-[3-(dimethylamino)propoxy]-5-(3'-methyl-2'-oxospiro[cyclopropane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2cc(-c3ccc4ncc5c(c4c3)C3(CC3)C(=O)N5C)cnc2OCCCN(C)C)cc1.

What is the InChIKey of N-[2-[3-(dimethylamino)propoxy]-5-(3'-methyl-2'-oxospiro[cyclopropane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-4-methoxybenzenesulfonamide?

The InChIKey is FDDPLTUUTQIXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O5S/c1-35(2)14-5-15-41-29-26(34-42(38,39)23-9-7-22(40-4)8-10-23)17-21(18-33-29)20-6-11-25-24(16-20)28-27(19-32-25)36(3)30(37)31(28)12-13-31/h6-11,16-19,34H,5,12-15H2,1-4H3.

What are the key properties of N-[2-[3-(dimethylamino)propoxy]-5-(3'-methyl-2'-oxospiro[cyclopropane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-4-methoxybenzenesulfonamide?

N-[2-[3-(dimethylamino)propoxy]-5-(3'-methyl-2'-oxospiro[cyclopropane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-4-methoxybenzenesulfonamide has a molecular weight of 587.70 g/mol, XLogP of 4.44, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-(dimethylamino)propoxy]-5-(3'-methyl-2'-oxospiro[cyclopropane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 146196925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).