N-cyclopropyl-6-[4-[8-[6-(2,6-dioxopiperidin-3-yl)-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl]octylcarbamoyl]-3-fluorophenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide

C41H43F2N7O5 — CID 151160576

About N-cyclopropyl-6-[4-[8-[6-(2,6-dioxopiperidin-3-yl)-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl]octylcarbamoyl]-3-fluorophenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide

N-cyclopropyl-6-[4-[8-[6-(2,6-dioxopiperidin-3-yl)-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl]octylcarbamoyl]-3-fluorophenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide (PubChem CID 151160576) has the molecular formula C41H43F2N7O5 and a molecular weight of 751.84 g/mol. Its IUPAC name is N-cyclopropyl-6-[4-[8-[6-(2,6-dioxopiperidin-3-yl)-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl]octylcarbamoyl]-3-fluorophenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-cyclopropyl-6-[4-[8-[6-(2,6-dioxopiperidin-3-yl)-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl]octylcarbamoyl]-3-fluorophenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide
• PubChem CID: 151160576
• Molecular Formula: C41H43F2N7O5
• Molecular Weight: 751.84 g/mol
• Exact Mass: 751.33
• IUPAC Name: N-cyclopropyl-6-[4-[8-[6-(2,6-dioxopiperidin-3-yl)-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl]octylcarbamoyl]-3-fluorophenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide
• SMILES: CNc1c(C(=O)NC2CC2)cnc2cc(F)c(-c3ccc(C(=O)NCCCCCCCCc4cnc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)c(F)c3)cc12
• InChI: InChI=1S/C41H43F2N7O5/c1-44-37-29-18-28(32(43)19-33(29)46-21-30(37)39(53)48-26-10-11-26)24-9-12-27(31(42)17-24)38(52)45-15-7-5-3-2-4-6-8-23-16-25-22-50(41(55)36(25)47-20-23)34-13-14-35(51)49-40(34)54/h9,12,16-21,26,34H,2-8,10-11,13-15,22H2,1H3,(H,44,46)(H,45,52)(H,48,53)(H,49,51,54)
• InChIKey: NAEFAIJVZBQAJA-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 162.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.84
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-6-[4-[8-[6-(2,6-dioxopiperidin-3-yl)-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl]octylcarbamoyl]-3-fluorophenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide?

The IUPAC name of N-cyclopropyl-6-[4-[8-[6-(2,6-dioxopiperidin-3-yl)-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl]octylcarbamoyl]-3-fluorophenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide (CID 151160576) is N-cyclopropyl-6-[4-[8-[6-(2,6-dioxopiperidin-3-yl)-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl]octylcarbamoyl]-3-fluorophenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide.

What is the SMILES notation for N-cyclopropyl-6-[4-[8-[6-(2,6-dioxopiperidin-3-yl)-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl]octylcarbamoyl]-3-fluorophenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide?

The canonical SMILES for N-cyclopropyl-6-[4-[8-[6-(2,6-dioxopiperidin-3-yl)-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl]octylcarbamoyl]-3-fluorophenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide is CNc1c(C(=O)NC2CC2)cnc2cc(F)c(-c3ccc(C(=O)NCCCCCCCCc4cnc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)c(F)c3)cc12.

What is the InChIKey of N-cyclopropyl-6-[4-[8-[6-(2,6-dioxopiperidin-3-yl)-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl]octylcarbamoyl]-3-fluorophenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide?

The InChIKey is NAEFAIJVZBQAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43F2N7O5/c1-44-37-29-18-28(32(43)19-33(29)46-21-30(37)39(53)48-26-10-11-26)24-9-12-27(31(42)17-24)38(52)45-15-7-5-3-2-4-6-8-23-16-25-22-50(41(55)36(25)47-20-23)34-13-14-35(51)49-40(34)54/h9,12,16-21,26,34H,2-8,10-11,13-15,22H2,1H3,(H,44,46)(H,45,52)(H,48,53)(H,49,51,54).

What are the key properties of N-cyclopropyl-6-[4-[8-[6-(2,6-dioxopiperidin-3-yl)-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl]octylcarbamoyl]-3-fluorophenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide?

N-cyclopropyl-6-[4-[8-[6-(2,6-dioxopiperidin-3-yl)-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl]octylcarbamoyl]-3-fluorophenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide has a molecular weight of 751.84 g/mol, XLogP of 5.58, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-6-[4-[8-[6-(2,6-dioxopiperidin-3-yl)-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl]octylcarbamoyl]-3-fluorophenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide is sourced from PubChem (CID 151160576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).