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

C28H35N5O5S — CID 146211971

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

N-[2-[3-(dimethylamino)propoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-2-methoxyethanesulfonamide (PubChem CID 146211971) has the molecular formula C28H35N5O5S and a molecular weight of 553.69 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]-2-methoxyethanesulfonamide.

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]-2-methoxyethanesulfonamide
• PubChem CID: 146211971
• Molecular Formula: C28H35N5O5S
• Molecular Weight: 553.69 g/mol
• Exact Mass: 553.24
• IUPAC Name: N-[2-[3-(dimethylamino)propoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-2-methoxyethanesulfonamide
• SMILES: COCCS(=O)(=O)Nc1cc(-c2ccc3ncc4c(c3c2)C2(CCC2)C(=O)N4C)cnc1OCCCN(C)C
• InChI: InChI=1S/C28H35N5O5S/c1-32(2)11-6-12-38-26-23(31-39(35,36)14-13-37-4)16-20(17-30-26)19-7-8-22-21(15-19)25-24(18-29-22)33(3)27(34)28(25)9-5-10-28/h7-8,15-18,31H,5-6,9-14H2,1-4H3
• InChIKey: ONRXXKCDAYCKRC-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 113.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.69
LogP ≤ 5	3.41
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[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-2-methoxyethanesulfonamide?

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]-2-methoxyethanesulfonamide (CID 146211971) is N-[2-[3-(dimethylamino)propoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-2-methoxyethanesulfonamide.

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]-2-methoxyethanesulfonamide?

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]-2-methoxyethanesulfonamide is COCCS(=O)(=O)Nc1cc(-c2ccc3ncc4c(c3c2)C2(CCC2)C(=O)N4C)cnc1OCCCN(C)C.

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]-2-methoxyethanesulfonamide?

The InChIKey is ONRXXKCDAYCKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O5S/c1-32(2)11-6-12-38-26-23(31-39(35,36)14-13-37-4)16-20(17-30-26)19-7-8-22-21(15-19)25-24(18-29-22)33(3)27(34)28(25)9-5-10-28/h7-8,15-18,31H,5-6,9-14H2,1-4H3.

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]-2-methoxyethanesulfonamide?

N-[2-[3-(dimethylamino)propoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-2-methoxyethanesulfonamide has a molecular weight of 553.69 g/mol, XLogP of 3.41, 11 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[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-2-methoxyethanesulfonamide is sourced from PubChem (CID 146211971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).