N-[2-[4-(dimethylamino)piperidin-1-yl]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-4-methylbenzenesulfonamide;2,2,2-trifluoroacetaldehyde

C36H39F3N6O4S — CID 167609077

About N-[2-[4-(dimethylamino)piperidin-1-yl]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-4-methylbenzenesulfonamide;2,2,2-trifluoroacetaldehyde

N-[2-[4-(dimethylamino)piperidin-1-yl]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-4-methylbenzenesulfonamide;2,2,2-trifluoroacetaldehyde (PubChem CID 167609077) has the molecular formula C36H39F3N6O4S and a molecular weight of 708.81 g/mol. Its IUPAC name is N-[2-[4-(dimethylamino)piperidin-1-yl]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-4-methylbenzenesulfonamide;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: N-[2-[4-(dimethylamino)piperidin-1-yl]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-4-methylbenzenesulfonamide;2,2,2-trifluoroacetaldehyde
• PubChem CID: 167609077
• Molecular Formula: C36H39F3N6O4S
• Molecular Weight: 708.81 g/mol
• Exact Mass: 708.27
• IUPAC Name: N-[2-[4-(dimethylamino)piperidin-1-yl]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-4-methylbenzenesulfonamide;2,2,2-trifluoroacetaldehyde
• SMILES: Cc1ccc(S(=O)(=O)Nc2cc(-c3ccc4ncc5c(c4c3)C3(CCC3)C(=O)N5C)cnc2N2CCC(N(C)C)CC2)cc1.O=CC(F)(F)F
• InChI: InChI=1S/C34H38N6O3S.C2HF3O/c1-22-6-9-26(10-7-22)44(42,43)37-29-19-24(20-36-32(29)40-16-12-25(13-17-40)38(2)3)23-8-11-28-27(18-23)31-30(21-35-28)39(4)33(41)34(31)14-5-15-34;3-2(4,5)1-6/h6-11,18-21,25,37H,5,12-17H2,1-4H3;1H
• InChIKey: KUDDKGBOCQDZHB-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 115.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.81
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(dimethylamino)piperidin-1-yl]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-4-methylbenzenesulfonamide;2,2,2-trifluoroacetaldehyde?

The IUPAC name of N-[2-[4-(dimethylamino)piperidin-1-yl]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-4-methylbenzenesulfonamide;2,2,2-trifluoroacetaldehyde (CID 167609077) is N-[2-[4-(dimethylamino)piperidin-1-yl]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-4-methylbenzenesulfonamide;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for N-[2-[4-(dimethylamino)piperidin-1-yl]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-4-methylbenzenesulfonamide;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for N-[2-[4-(dimethylamino)piperidin-1-yl]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-4-methylbenzenesulfonamide;2,2,2-trifluoroacetaldehyde is Cc1ccc(S(=O)(=O)Nc2cc(-c3ccc4ncc5c(c4c3)C3(CCC3)C(=O)N5C)cnc2N2CCC(N(C)C)CC2)cc1.O=CC(F)(F)F.

What is the InChIKey of N-[2-[4-(dimethylamino)piperidin-1-yl]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-4-methylbenzenesulfonamide;2,2,2-trifluoroacetaldehyde?

The InChIKey is KUDDKGBOCQDZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N6O3S.C2HF3O/c1-22-6-9-26(10-7-22)44(42,43)37-29-19-24(20-36-32(29)40-16-12-25(13-17-40)38(2)3)23-8-11-28-27(18-23)31-30(21-35-28)39(4)33(41)34(31)14-5-15-34;3-2(4,5)1-6/h6-11,18-21,25,37H,5,12-17H2,1-4H3;1H.

What are the key properties of N-[2-[4-(dimethylamino)piperidin-1-yl]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-4-methylbenzenesulfonamide;2,2,2-trifluoroacetaldehyde?

N-[2-[4-(dimethylamino)piperidin-1-yl]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-4-methylbenzenesulfonamide;2,2,2-trifluoroacetaldehyde has a molecular weight of 708.81 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(dimethylamino)piperidin-1-yl]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-4-methylbenzenesulfonamide;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 167609077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).