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

C27H33N5O5S — CID 146212205

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

N-[2-[3-(dimethylamino)propoxy]-5-(3'-methyl-2'-oxospiro[cyclopropane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-2-methoxyethanesulfonamide (PubChem CID 146212205) has the molecular formula C27H33N5O5S and a molecular weight of 539.66 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]-2-methoxyethanesulfonamide.

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]-2-methoxyethanesulfonamide
• PubChem CID: 146212205
• Molecular Formula: C27H33N5O5S
• Molecular Weight: 539.66 g/mol
• Exact Mass: 539.22
• IUPAC Name: N-[2-[3-(dimethylamino)propoxy]-5-(3'-methyl-2'-oxospiro[cyclopropane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-2-methoxyethanesulfonamide
• SMILES: COCCS(=O)(=O)Nc1cc(-c2ccc3ncc4c(c3c2)C2(CC2)C(=O)N4C)cnc1OCCCN(C)C
• InChI: InChI=1S/C27H33N5O5S/c1-31(2)10-5-11-37-25-22(30-38(34,35)13-12-36-4)15-19(16-29-25)18-6-7-21-20(14-18)24-23(17-28-21)32(3)26(33)27(24)8-9-27/h6-7,14-17,30H,5,8-13H2,1-4H3
• InChIKey: RJCDVQQBQMVPFG-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 113.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.66
LogP ≤ 5	3.02
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]-2-methoxyethanesulfonamide?

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]-2-methoxyethanesulfonamide (CID 146212205) is N-[2-[3-(dimethylamino)propoxy]-5-(3'-methyl-2'-oxospiro[cyclopropane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-2-methoxyethanesulfonamide.

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]-2-methoxyethanesulfonamide?

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]-2-methoxyethanesulfonamide is COCCS(=O)(=O)Nc1cc(-c2ccc3ncc4c(c3c2)C2(CC2)C(=O)N4C)cnc1OCCCN(C)C.

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]-2-methoxyethanesulfonamide?

The InChIKey is RJCDVQQBQMVPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O5S/c1-31(2)10-5-11-37-25-22(30-38(34,35)13-12-36-4)15-19(16-29-25)18-6-7-21-20(14-18)24-23(17-28-21)32(3)26(33)27(24)8-9-27/h6-7,14-17,30H,5,8-13H2,1-4H3.

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]-2-methoxyethanesulfonamide?

N-[2-[3-(dimethylamino)propoxy]-5-(3'-methyl-2'-oxospiro[cyclopropane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-2-methoxyethanesulfonamide has a molecular weight of 539.66 g/mol, XLogP of 3.02, 11 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]-2-methoxyethanesulfonamide is sourced from PubChem (CID 146212205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).