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

C26H28F3N5O4S — CID 146211580

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

N-[2-[3-(dimethylamino)propoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 146211580) has the molecular formula C26H28F3N5O4S and a molecular weight of 563.60 g/mol. Its IUPAC name is N-[2-[3-(dimethylamino)propoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[3-(dimethylamino)propoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-1,1,1-trifluoromethanesulfonamide
• PubChem CID: 146211580
• Molecular Formula: C26H28F3N5O4S
• Molecular Weight: 563.60 g/mol
• Exact Mass: 563.18
• IUPAC Name: N-[2-[3-(dimethylamino)propoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-1,1,1-trifluoromethanesulfonamide
• SMILES: CN(C)CCCOc1ncc(-c2ccc3ncc4c(c3c2)C2(CCC2)C(=O)N4C)cc1NS(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C26H28F3N5O4S/c1-33(2)10-5-11-38-23-20(32-39(36,37)26(27,28)29)13-17(14-31-23)16-6-7-19-18(12-16)22-21(15-30-19)34(3)24(35)25(22)8-4-9-25/h6-7,12-15,32H,4-5,8-11H2,1-3H3
• InChIKey: WEEIJHAKEWVFES-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 104.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.60
LogP ≤ 5	4.29
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-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-1,1,1-trifluoromethanesulfonamide?

The IUPAC name of N-[2-[3-(dimethylamino)propoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-1,1,1-trifluoromethanesulfonamide (CID 146211580) is N-[2-[3-(dimethylamino)propoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-1,1,1-trifluoromethanesulfonamide.

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

The canonical SMILES for N-[2-[3-(dimethylamino)propoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-1,1,1-trifluoromethanesulfonamide is CN(C)CCCOc1ncc(-c2ccc3ncc4c(c3c2)C2(CCC2)C(=O)N4C)cc1NS(=O)(=O)C(F)(F)F.

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

The InChIKey is WEEIJHAKEWVFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O4S/c1-33(2)10-5-11-38-23-20(32-39(36,37)26(27,28)29)13-17(14-31-23)16-6-7-19-18(12-16)22-21(15-30-19)34(3)24(35)25(22)8-4-9-25/h6-7,12-15,32H,4-5,8-11H2,1-3H3.

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

N-[2-[3-(dimethylamino)propoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 563.60 g/mol, XLogP of 4.29, 8 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-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 146211580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).