N-[2-[3-(2,6-dimethylpiperidin-1-yl)propoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-6-methylpyridine-3-sulfonamide

C36H42N6O4S — CID 146212219

About N-[2-[3-(2,6-dimethylpiperidin-1-yl)propoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-6-methylpyridine-3-sulfonamide

N-[2-[3-(2,6-dimethylpiperidin-1-yl)propoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-6-methylpyridine-3-sulfonamide (PubChem CID 146212219) has the molecular formula C36H42N6O4S and a molecular weight of 654.84 g/mol. Its IUPAC name is N-[2-[3-(2,6-dimethylpiperidin-1-yl)propoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-6-methylpyridine-3-sulfonamide.

Molecular Properties

• Compound Name: N-[2-[3-(2,6-dimethylpiperidin-1-yl)propoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-6-methylpyridine-3-sulfonamide
• PubChem CID: 146212219
• Molecular Formula: C36H42N6O4S
• Molecular Weight: 654.84 g/mol
• Exact Mass: 654.30
• IUPAC Name: N-[2-[3-(2,6-dimethylpiperidin-1-yl)propoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-6-methylpyridine-3-sulfonamide
• SMILES: Cc1ccc(S(=O)(=O)Nc2cc(-c3ccc4ncc5c(c4c3)C3(CCC3)C(=O)N5C)cnc2OCCCN2C(C)CCCC2C)cn1
• InChI: InChI=1S/C36H42N6O4S/c1-23-10-12-28(21-37-23)47(44,45)40-31-19-27(20-39-34(31)46-17-7-16-42-24(2)8-5-9-25(42)3)26-11-13-30-29(18-26)33-32(22-38-30)41(4)35(43)36(33)14-6-15-36/h10-13,18-22,24-25,40H,5-9,14-17H2,1-4H3
• InChIKey: QECGBSPSGKTNKB-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 117.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.84
LogP ≤ 5	6.23
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-(2,6-dimethylpiperidin-1-yl)propoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-6-methylpyridine-3-sulfonamide?

The IUPAC name of N-[2-[3-(2,6-dimethylpiperidin-1-yl)propoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-6-methylpyridine-3-sulfonamide (CID 146212219) is N-[2-[3-(2,6-dimethylpiperidin-1-yl)propoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-6-methylpyridine-3-sulfonamide.

What is the SMILES notation for N-[2-[3-(2,6-dimethylpiperidin-1-yl)propoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-6-methylpyridine-3-sulfonamide?

The canonical SMILES for N-[2-[3-(2,6-dimethylpiperidin-1-yl)propoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-6-methylpyridine-3-sulfonamide is Cc1ccc(S(=O)(=O)Nc2cc(-c3ccc4ncc5c(c4c3)C3(CCC3)C(=O)N5C)cnc2OCCCN2C(C)CCCC2C)cn1.

What is the InChIKey of N-[2-[3-(2,6-dimethylpiperidin-1-yl)propoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-6-methylpyridine-3-sulfonamide?

The InChIKey is QECGBSPSGKTNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N6O4S/c1-23-10-12-28(21-37-23)47(44,45)40-31-19-27(20-39-34(31)46-17-7-16-42-24(2)8-5-9-25(42)3)26-11-13-30-29(18-26)33-32(22-38-30)41(4)35(43)36(33)14-6-15-36/h10-13,18-22,24-25,40H,5-9,14-17H2,1-4H3.

What are the key properties of N-[2-[3-(2,6-dimethylpiperidin-1-yl)propoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-6-methylpyridine-3-sulfonamide?

N-[2-[3-(2,6-dimethylpiperidin-1-yl)propoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-6-methylpyridine-3-sulfonamide has a molecular weight of 654.84 g/mol, XLogP of 6.23, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-(2,6-dimethylpiperidin-1-yl)propoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-6-methylpyridine-3-sulfonamide is sourced from PubChem (CID 146212219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).