N-[2-[3-(dimethylamino)propoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-1,3-thiazole-4-sulfonamide

C28H30N6O4S2 — CID 146212427

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

N-[2-[3-(dimethylamino)propoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-1,3-thiazole-4-sulfonamide (PubChem CID 146212427) has the molecular formula C28H30N6O4S2 and a molecular weight of 578.72 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]-1,3-thiazole-4-sulfonamide.

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]-1,3-thiazole-4-sulfonamide
• PubChem CID: 146212427
• Molecular Formula: C28H30N6O4S2
• Molecular Weight: 578.72 g/mol
• Exact Mass: 578.18
• IUPAC Name: N-[2-[3-(dimethylamino)propoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-1,3-thiazole-4-sulfonamide
• SMILES: CN(C)CCCOc1ncc(-c2ccc3ncc4c(c3c2)C2(CCC2)C(=O)N4C)cc1NS(=O)(=O)c1cscn1
• InChI: InChI=1S/C28H30N6O4S2/c1-33(2)10-5-11-38-26-22(32-40(36,37)24-16-39-17-31-24)13-19(14-30-26)18-6-7-21-20(12-18)25-23(15-29-21)34(3)27(35)28(25)8-4-9-28/h6-7,12-17,32H,4-5,8-11H2,1-3H3
• InChIKey: GQFVQMAUEJNNIS-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 117.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.72
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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]-1,3-thiazole-4-sulfonamide?

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]-1,3-thiazole-4-sulfonamide (CID 146212427) is N-[2-[3-(dimethylamino)propoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-1,3-thiazole-4-sulfonamide.

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]-1,3-thiazole-4-sulfonamide?

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]-1,3-thiazole-4-sulfonamide is CN(C)CCCOc1ncc(-c2ccc3ncc4c(c3c2)C2(CCC2)C(=O)N4C)cc1NS(=O)(=O)c1cscn1.

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]-1,3-thiazole-4-sulfonamide?

The InChIKey is GQFVQMAUEJNNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O4S2/c1-33(2)10-5-11-38-26-22(32-40(36,37)24-16-39-17-31-24)13-19(14-30-26)18-6-7-21-20(12-18)25-23(15-29-21)34(3)27(35)28(25)8-4-9-28/h6-7,12-17,32H,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]-1,3-thiazole-4-sulfonamide?

N-[2-[3-(dimethylamino)propoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-1,3-thiazole-4-sulfonamide has a molecular weight of 578.72 g/mol, XLogP of 4.28, 9 rotatable bonds, 1 hydrogen bond donors, and 9 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]-1,3-thiazole-4-sulfonamide is sourced from PubChem (CID 146212427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).