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

C30H30FN5O4S — CID 146196994

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

N-[2-[3-(dimethylamino)propoxy]-5-(3'-methyl-2'-oxospiro[cyclopropane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide (PubChem CID 146196994) has the molecular formula C30H30FN5O4S and a molecular weight of 575.67 g/mol. Its IUPAC name is N-[2-[3-(dimethylamino)propoxy]-5-(3'-methyl-2'-oxospiro[cyclopropane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[3-(dimethylamino)propoxy]-5-(3'-methyl-2'-oxospiro[cyclopropane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide
• PubChem CID: 146196994
• Molecular Formula: C30H30FN5O4S
• Molecular Weight: 575.67 g/mol
• Exact Mass: 575.20
• IUPAC Name: N-[2-[3-(dimethylamino)propoxy]-5-(3'-methyl-2'-oxospiro[cyclopropane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide
• SMILES: CN(C)CCCOc1ncc(-c2ccc3ncc4c(c3c2)C2(CC2)C(=O)N4C)cc1NS(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C30H30FN5O4S/c1-35(2)13-4-14-40-28-25(34-41(38,39)22-8-6-21(31)7-9-22)16-20(17-33-28)19-5-10-24-23(15-19)27-26(18-32-24)36(3)29(37)30(27)11-12-30/h5-10,15-18,34H,4,11-14H2,1-3H3
• InChIKey: NXMSRFMIQAYVEI-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 104.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.67
LogP ≤ 5	4.58
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[cyclopropane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide?

The IUPAC name of N-[2-[3-(dimethylamino)propoxy]-5-(3'-methyl-2'-oxospiro[cyclopropane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide (CID 146196994) is N-[2-[3-(dimethylamino)propoxy]-5-(3'-methyl-2'-oxospiro[cyclopropane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide.

What is the SMILES notation for N-[2-[3-(dimethylamino)propoxy]-5-(3'-methyl-2'-oxospiro[cyclopropane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide?

The canonical SMILES for N-[2-[3-(dimethylamino)propoxy]-5-(3'-methyl-2'-oxospiro[cyclopropane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide is CN(C)CCCOc1ncc(-c2ccc3ncc4c(c3c2)C2(CC2)C(=O)N4C)cc1NS(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of N-[2-[3-(dimethylamino)propoxy]-5-(3'-methyl-2'-oxospiro[cyclopropane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide?

The InChIKey is NXMSRFMIQAYVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN5O4S/c1-35(2)13-4-14-40-28-25(34-41(38,39)22-8-6-21(31)7-9-22)16-20(17-33-28)19-5-10-24-23(15-19)27-26(18-32-24)36(3)29(37)30(27)11-12-30/h5-10,15-18,34H,4,11-14H2,1-3H3.

What are the key properties of N-[2-[3-(dimethylamino)propoxy]-5-(3'-methyl-2'-oxospiro[cyclopropane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide?

N-[2-[3-(dimethylamino)propoxy]-5-(3'-methyl-2'-oxospiro[cyclopropane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide has a molecular weight of 575.67 g/mol, XLogP of 4.58, 9 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[cyclopropane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 146196994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).