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

C31H30F3N5O5S — CID 146211589

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

N-[2-[3-(dimethylamino)propoxy]-5-(3'-methyl-2'-oxospiro[cyclopropane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 146211589) has the molecular formula C31H30F3N5O5S and a molecular weight of 641.67 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-(trifluoromethoxy)benzenesulfonamide.

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-(trifluoromethoxy)benzenesulfonamide
• PubChem CID: 146211589
• Molecular Formula: C31H30F3N5O5S
• Molecular Weight: 641.67 g/mol
• Exact Mass: 641.19
• 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-(trifluoromethoxy)benzenesulfonamide
• SMILES: CN(C)CCCOc1ncc(-c2ccc3ncc4c(c3c2)C2(CC2)C(=O)N4C)cc1NS(=O)(=O)c1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C31H30F3N5O5S/c1-38(2)13-4-14-43-28-25(37-45(41,42)22-8-6-21(7-9-22)44-31(32,33)34)16-20(17-36-28)19-5-10-24-23(15-19)27-26(18-35-24)39(3)29(40)30(27)11-12-30/h5-10,15-18,37H,4,11-14H2,1-3H3
• InChIKey: HMGVVECEDFTZGC-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 113.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.67
LogP ≤ 5	5.33
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-(trifluoromethoxy)benzenesulfonamide?

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-(trifluoromethoxy)benzenesulfonamide (CID 146211589) is N-[2-[3-(dimethylamino)propoxy]-5-(3'-methyl-2'-oxospiro[cyclopropane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-4-(trifluoromethoxy)benzenesulfonamide.

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-(trifluoromethoxy)benzenesulfonamide?

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-(trifluoromethoxy)benzenesulfonamide is CN(C)CCCOc1ncc(-c2ccc3ncc4c(c3c2)C2(CC2)C(=O)N4C)cc1NS(=O)(=O)c1ccc(OC(F)(F)F)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-(trifluoromethoxy)benzenesulfonamide?

The InChIKey is HMGVVECEDFTZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N5O5S/c1-38(2)13-4-14-43-28-25(37-45(41,42)22-8-6-21(7-9-22)44-31(32,33)34)16-20(17-36-28)19-5-10-24-23(15-19)27-26(18-35-24)39(3)29(40)30(27)11-12-30/h5-10,15-18,37H,4,11-14H2,1-3H3.

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-(trifluoromethoxy)benzenesulfonamide?

N-[2-[3-(dimethylamino)propoxy]-5-(3'-methyl-2'-oxospiro[cyclopropane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 641.67 g/mol, XLogP of 5.33, 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-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 146211589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).