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

C27H33N5O4S — CID 167673528

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

N-[2-[3-[ethyl(methyl)amino]propoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]methanesulfonamide (PubChem CID 167673528) has the molecular formula C27H33N5O4S and a molecular weight of 523.66 g/mol. Its IUPAC name is N-[2-[3-[ethyl(methyl)amino]propoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[3-[ethyl(methyl)amino]propoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]methanesulfonamide
• PubChem CID: 167673528
• Molecular Formula: C27H33N5O4S
• Molecular Weight: 523.66 g/mol
• Exact Mass: 523.23
• IUPAC Name: N-[2-[3-[ethyl(methyl)amino]propoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]methanesulfonamide
• SMILES: CCN(C)CCCOc1ncc(-c2ccc3ncc4c(c3c2)C2(CCC2)C(=O)N4C)cc1NS(C)(=O)=O
• InChI: InChI=1S/C27H33N5O4S/c1-5-31(2)12-7-13-36-25-22(30-37(4,34)35)15-19(16-29-25)18-8-9-21-20(14-18)24-23(17-28-21)32(3)26(33)27(24)10-6-11-27/h8-9,14-17,30H,5-7,10-13H2,1-4H3
• InChIKey: UMCKGDAOOONMJM-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 104.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.66
LogP ≤ 5	3.79
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-[ethyl(methyl)amino]propoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]methanesulfonamide?

The IUPAC name of N-[2-[3-[ethyl(methyl)amino]propoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]methanesulfonamide (CID 167673528) is N-[2-[3-[ethyl(methyl)amino]propoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]methanesulfonamide.

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

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

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

The InChIKey is UMCKGDAOOONMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O4S/c1-5-31(2)12-7-13-36-25-22(30-37(4,34)35)15-19(16-29-25)18-8-9-21-20(14-18)24-23(17-28-21)32(3)26(33)27(24)10-6-11-27/h8-9,14-17,30H,5-7,10-13H2,1-4H3.

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

N-[2-[3-[ethyl(methyl)amino]propoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]methanesulfonamide has a molecular weight of 523.66 g/mol, XLogP of 3.79, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[ethyl(methyl)amino]propoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 167673528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).