N-[5-[7'-fluoro-3'-methyl-1-(3-methylbutyl)-2'-oxospiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl]-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]methanesulfonamide

C30H39FN6O4S — CID 146212020

About N-[5-[7'-fluoro-3'-methyl-1-(3-methylbutyl)-2'-oxospiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl]-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]methanesulfonamide

N-[5-[7'-fluoro-3'-methyl-1-(3-methylbutyl)-2'-oxospiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl]-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]methanesulfonamide (PubChem CID 146212020) has the molecular formula C30H39FN6O4S and a molecular weight of 598.75 g/mol. Its IUPAC name is N-[5-[7'-fluoro-3'-methyl-1-(3-methylbutyl)-2'-oxospiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl]-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[5-[7'-fluoro-3'-methyl-1-(3-methylbutyl)-2'-oxospiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl]-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]methanesulfonamide
• PubChem CID: 146212020
• Molecular Formula: C30H39FN6O4S
• Molecular Weight: 598.75 g/mol
• Exact Mass: 598.27
• IUPAC Name: N-[5-[7'-fluoro-3'-methyl-1-(3-methylbutyl)-2'-oxospiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl]-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]methanesulfonamide
• SMILES: CC(C)CCN1CC2(C1)C(=O)N(C)c1cnc3cc(F)c(-c4cnc(OCCNC(C)C)c(NS(C)(=O)=O)c4)cc3c12
• InChI: InChI=1S/C30H39FN6O4S/c1-18(2)7-9-37-16-30(17-37)27-22-12-21(23(31)13-24(22)33-15-26(27)36(5)29(30)38)20-11-25(35-42(6,39)40)28(34-14-20)41-10-8-32-19(3)4/h11-15,18-19,32,35H,7-10,16-17H2,1-6H3
• InChIKey: OKVBIOBPVCGGKA-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 116.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.75
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
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-1-(3-methylbutyl)-2'-oxospiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl]-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]methanesulfonamide?

The IUPAC name of N-[5-[7'-fluoro-3'-methyl-1-(3-methylbutyl)-2'-oxospiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl]-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]methanesulfonamide (CID 146212020) is N-[5-[7'-fluoro-3'-methyl-1-(3-methylbutyl)-2'-oxospiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl]-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]methanesulfonamide.

What is the SMILES notation for N-[5-[7'-fluoro-3'-methyl-1-(3-methylbutyl)-2'-oxospiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl]-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]methanesulfonamide?

The canonical SMILES for N-[5-[7'-fluoro-3'-methyl-1-(3-methylbutyl)-2'-oxospiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl]-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]methanesulfonamide is CC(C)CCN1CC2(C1)C(=O)N(C)c1cnc3cc(F)c(-c4cnc(OCCNC(C)C)c(NS(C)(=O)=O)c4)cc3c12.

What is the InChIKey of N-[5-[7'-fluoro-3'-methyl-1-(3-methylbutyl)-2'-oxospiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl]-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]methanesulfonamide?

The InChIKey is OKVBIOBPVCGGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39FN6O4S/c1-18(2)7-9-37-16-30(17-37)27-22-12-21(23(31)13-24(22)33-15-26(27)36(5)29(30)38)20-11-25(35-42(6,39)40)28(34-14-20)41-10-8-32-19(3)4/h11-15,18-19,32,35H,7-10,16-17H2,1-6H3.

What are the key properties of N-[5-[7'-fluoro-3'-methyl-1-(3-methylbutyl)-2'-oxospiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl]-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]methanesulfonamide?

N-[5-[7'-fluoro-3'-methyl-1-(3-methylbutyl)-2'-oxospiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl]-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]methanesulfonamide has a molecular weight of 598.75 g/mol, XLogP of 3.76, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[7'-fluoro-3'-methyl-1-(3-methylbutyl)-2'-oxospiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl]-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 146212020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).