N-[2-[3-(dimethylamino)propoxy]-5-(9'-fluoro-3'-methyl-2'-oxospiro[cyclopropane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-4-methylbenzenesulfonamide

C31H32FN5O4S — CID 146197011

About N-[2-[3-(dimethylamino)propoxy]-5-(9'-fluoro-3'-methyl-2'-oxospiro[cyclopropane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-4-methylbenzenesulfonamide

N-[2-[3-(dimethylamino)propoxy]-5-(9'-fluoro-3'-methyl-2'-oxospiro[cyclopropane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-4-methylbenzenesulfonamide (PubChem CID 146197011) has the molecular formula C31H32FN5O4S and a molecular weight of 589.69 g/mol. Its IUPAC name is N-[2-[3-(dimethylamino)propoxy]-5-(9'-fluoro-3'-methyl-2'-oxospiro[cyclopropane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-4-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[3-(dimethylamino)propoxy]-5-(9'-fluoro-3'-methyl-2'-oxospiro[cyclopropane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-4-methylbenzenesulfonamide
• PubChem CID: 146197011
• Molecular Formula: C31H32FN5O4S
• Molecular Weight: 589.69 g/mol
• Exact Mass: 589.22
• IUPAC Name: N-[2-[3-(dimethylamino)propoxy]-5-(9'-fluoro-3'-methyl-2'-oxospiro[cyclopropane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-4-methylbenzenesulfonamide
• SMILES: Cc1ccc(S(=O)(=O)Nc2cc(-c3ccc4ncc5c(c4c3F)C3(CC3)C(=O)N5C)cnc2OCCCN(C)C)cc1
• InChI: InChI=1S/C31H32FN5O4S/c1-19-6-8-21(9-7-19)42(39,40)35-24-16-20(17-34-29(24)41-15-5-14-36(2)3)22-10-11-23-26(28(22)32)27-25(18-33-23)37(4)30(38)31(27)12-13-31/h6-11,16-18,35H,5,12-15H2,1-4H3
• InChIKey: KIUHCLSTGCXEIF-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 104.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.69
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(9'-fluoro-3'-methyl-2'-oxospiro[cyclopropane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-4-methylbenzenesulfonamide?

The IUPAC name of N-[2-[3-(dimethylamino)propoxy]-5-(9'-fluoro-3'-methyl-2'-oxospiro[cyclopropane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-4-methylbenzenesulfonamide (CID 146197011) is N-[2-[3-(dimethylamino)propoxy]-5-(9'-fluoro-3'-methyl-2'-oxospiro[cyclopropane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-4-methylbenzenesulfonamide.

What is the SMILES notation for N-[2-[3-(dimethylamino)propoxy]-5-(9'-fluoro-3'-methyl-2'-oxospiro[cyclopropane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-4-methylbenzenesulfonamide?

The canonical SMILES for N-[2-[3-(dimethylamino)propoxy]-5-(9'-fluoro-3'-methyl-2'-oxospiro[cyclopropane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cc(-c3ccc4ncc5c(c4c3F)C3(CC3)C(=O)N5C)cnc2OCCCN(C)C)cc1.

What is the InChIKey of N-[2-[3-(dimethylamino)propoxy]-5-(9'-fluoro-3'-methyl-2'-oxospiro[cyclopropane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-4-methylbenzenesulfonamide?

The InChIKey is KIUHCLSTGCXEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN5O4S/c1-19-6-8-21(9-7-19)42(39,40)35-24-16-20(17-34-29(24)41-15-5-14-36(2)3)22-10-11-23-26(28(22)32)27-25(18-33-23)37(4)30(38)31(27)12-13-31/h6-11,16-18,35H,5,12-15H2,1-4H3.

What are the key properties of N-[2-[3-(dimethylamino)propoxy]-5-(9'-fluoro-3'-methyl-2'-oxospiro[cyclopropane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-4-methylbenzenesulfonamide?

N-[2-[3-(dimethylamino)propoxy]-5-(9'-fluoro-3'-methyl-2'-oxospiro[cyclopropane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-4-methylbenzenesulfonamide has a molecular weight of 589.69 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-(dimethylamino)propoxy]-5-(9'-fluoro-3'-methyl-2'-oxospiro[cyclopropane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 146197011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).