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

C41H43F2N7O5 — CID 147726016

IUPACN-cyclopropyl-6-[4-[8-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]octylcarbamoyl]-3-fluorophenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide
SMILESCNc1c(C(=O)NC2CC2)cnc2cc(F)c(-c3ccc(C(=O)NCCCCCCCCc4ccc5c(n4)CN(C4CCC(=O)NC4=O)C5=O)c(F)c3)cc12
InChIInChI=1S/C41H43F2N7O5/c1-44-37-29-19-28(32(43)20-33(29)46-21-30(37)39(53)48-25-10-11-25)23-9-13-26(31(42)18-23)38(52)45-17-7-5-3-2-4-6-8-24-12-14-27-34(47-24)22-50(41(27)55)35-15-16-36(51)49-40(35)54/h9,12-14,18-21,25,35H,2-8,10-11,15-17,22H2,1H3,(H,44,46)(H,45,52)(H,48,53)(H,49,51,54)
InChIKeyGXMRULMJGQMJMS-UHFFFAOYSA-N
MW751.84 g/mol
LogP5.58
Rot. Bonds15

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

N-cyclopropyl-6-[4-[8-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]octylcarbamoyl]-3-fluorophenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide (PubChem CID 147726016) 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)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]octylcarbamoyl]-3-fluorophenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-6-[4-[8-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]octylcarbamoyl]-3-fluorophenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide
PubChem CID147726016
Molecular FormulaC41H43F2N7O5
Molecular Weight751.84 g/mol
Exact Mass751.33
IUPAC NameN-cyclopropyl-6-[4-[8-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]octylcarbamoyl]-3-fluorophenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide
SMILESCNc1c(C(=O)NC2CC2)cnc2cc(F)c(-c3ccc(C(=O)NCCCCCCCCc4ccc5c(n4)CN(C4CCC(=O)NC4=O)C5=O)c(F)c3)cc12
InChIInChI=1S/C41H43F2N7O5/c1-44-37-29-19-28(32(43)20-33(29)46-21-30(37)39(53)48-25-10-11-25)23-9-13-26(31(42)18-23)38(52)45-17-7-5-3-2-4-6-8-24-12-14-27-34(47-24)22-50(41(27)55)35-15-16-36(51)49-40(35)54/h9,12-14,18-21,25,35H,2-8,10-11,15-17,22H2,1H3,(H,44,46)(H,45,52)(H,48,53)(H,49,51,54)
InChIKeyGXMRULMJGQMJMS-UHFFFAOYSA-N
XLogP5.58
TPSA162.49 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.84
LogP ≤ 55.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-6-[4-[8-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-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)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]octylcarbamoyl]-3-fluorophenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide (CID 147726016) is N-cyclopropyl-6-[4-[8-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-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)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-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)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]octylcarbamoyl]-3-fluorophenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide is CNc1c(C(=O)NC2CC2)cnc2cc(F)c(-c3ccc(C(=O)NCCCCCCCCc4ccc5c(n4)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)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]octylcarbamoyl]-3-fluorophenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide?
The InChIKey is GXMRULMJGQMJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43F2N7O5/c1-44-37-29-19-28(32(43)20-33(29)46-21-30(37)39(53)48-25-10-11-25)23-9-13-26(31(42)18-23)38(52)45-17-7-5-3-2-4-6-8-24-12-14-27-34(47-24)22-50(41(27)55)35-15-16-36(51)49-40(35)54/h9,12-14,18-21,25,35H,2-8,10-11,15-17,22H2,1H3,(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)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]octylcarbamoyl]-3-fluorophenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide?
N-cyclopropyl-6-[4-[8-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-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)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]octylcarbamoyl]-3-fluorophenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide is sourced from PubChem (CID 147726016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).