N-[5-(7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-6-methylpyridine-3-sulfonamide

C34H37FN6O4S — CID 146211620

About N-[5-(7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-6-methylpyridine-3-sulfonamide

N-[5-(7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-6-methylpyridine-3-sulfonamide (PubChem CID 146211620) has the molecular formula C34H37FN6O4S and a molecular weight of 644.77 g/mol. Its IUPAC name is N-[5-(7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-6-methylpyridine-3-sulfonamide.

Molecular Properties

• Compound Name: N-[5-(7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-6-methylpyridine-3-sulfonamide
• PubChem CID: 146211620
• Molecular Formula: C34H37FN6O4S
• Molecular Weight: 644.77 g/mol
• Exact Mass: 644.26
• IUPAC Name: N-[5-(7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-6-methylpyridine-3-sulfonamide
• SMILES: Cc1ccc(S(=O)(=O)Nc2cc(-c3cc4c5c(cnc4cc3F)N(C)C(=O)C53CCC3)cnc2OCCCN2CCCCC2)cn1
• InChI: InChI=1S/C34H37FN6O4S/c1-22-8-9-24(20-36-22)46(43,44)39-29-16-23(19-38-32(29)45-15-7-14-41-12-4-3-5-13-41)25-17-26-28(18-27(25)35)37-21-30-31(26)34(10-6-11-34)33(42)40(30)2/h8-9,16-21,39H,3-7,10-15H2,1-2H3
• InChIKey: MIJHPTWOUQLDAI-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 117.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.77
LogP ≤ 5	5.59
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-[5-(7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-6-methylpyridine-3-sulfonamide?

The IUPAC name of N-[5-(7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-6-methylpyridine-3-sulfonamide (CID 146211620) is N-[5-(7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-6-methylpyridine-3-sulfonamide.

What is the SMILES notation for N-[5-(7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-6-methylpyridine-3-sulfonamide?

The canonical SMILES for N-[5-(7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-6-methylpyridine-3-sulfonamide is Cc1ccc(S(=O)(=O)Nc2cc(-c3cc4c5c(cnc4cc3F)N(C)C(=O)C53CCC3)cnc2OCCCN2CCCCC2)cn1.

What is the InChIKey of N-[5-(7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-6-methylpyridine-3-sulfonamide?

The InChIKey is MIJHPTWOUQLDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN6O4S/c1-22-8-9-24(20-36-22)46(43,44)39-29-16-23(19-38-32(29)45-15-7-14-41-12-4-3-5-13-41)25-17-26-28(18-27(25)35)37-21-30-31(26)34(10-6-11-34)33(42)40(30)2/h8-9,16-21,39H,3-7,10-15H2,1-2H3.

What are the key properties of N-[5-(7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-6-methylpyridine-3-sulfonamide?

N-[5-(7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-6-methylpyridine-3-sulfonamide has a molecular weight of 644.77 g/mol, XLogP of 5.59, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-6-methylpyridine-3-sulfonamide is sourced from PubChem (CID 146211620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).