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

C40H40F2N8O6 — CID 150732986

IUPACN-cyclopropyl-6-[4-[4-[3-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]propanoylamino]butylcarbamoyl]-3-fluorophenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide
SMILESCNc1c(C(=O)NC2CC2)cnc2cc(F)c(-c3ccc(C(=O)NCCCCNC(=O)CCc4ccc5c(n4)CN(C4CCC(=O)NC4=O)C5=O)c(F)c3)cc12
InChIInChI=1S/C40H40F2N8O6/c1-43-36-27-17-26(30(42)18-31(27)46-19-28(36)38(54)48-23-5-6-23)21-4-9-24(29(41)16-21)37(53)45-15-3-2-14-44-34(51)12-8-22-7-10-25-32(47-22)20-50(40(25)56)33-11-13-35(52)49-39(33)55/h4,7,9-10,16-19,23,33H,2-3,5-6,8,11-15,20H2,1H3,(H,43,46)(H,44,51)(H,45,53)(H,48,54)(H,49,52,55)
InChIKeyJSFNGQFIMFLZNQ-UHFFFAOYSA-N
MW766.81 g/mol
LogP3.53
Rot. Bonds14

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

N-cyclopropyl-6-[4-[4-[3-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]propanoylamino]butylcarbamoyl]-3-fluorophenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide (PubChem CID 150732986) has the molecular formula C40H40F2N8O6 and a molecular weight of 766.81 g/mol. Its IUPAC name is N-cyclopropyl-6-[4-[4-[3-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]propanoylamino]butylcarbamoyl]-3-fluorophenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-6-[4-[4-[3-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]propanoylamino]butylcarbamoyl]-3-fluorophenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide
PubChem CID150732986
Molecular FormulaC40H40F2N8O6
Molecular Weight766.81 g/mol
Exact Mass766.30
IUPAC NameN-cyclopropyl-6-[4-[4-[3-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]propanoylamino]butylcarbamoyl]-3-fluorophenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide
SMILESCNc1c(C(=O)NC2CC2)cnc2cc(F)c(-c3ccc(C(=O)NCCCCNC(=O)CCc4ccc5c(n4)CN(C4CCC(=O)NC4=O)C5=O)c(F)c3)cc12
InChIInChI=1S/C40H40F2N8O6/c1-43-36-27-17-26(30(42)18-31(27)46-19-28(36)38(54)48-23-5-6-23)21-4-9-24(29(41)16-21)37(53)45-15-3-2-14-44-34(51)12-8-22-7-10-25-32(47-22)20-50(40(25)56)33-11-13-35(52)49-39(33)55/h4,7,9-10,16-19,23,33H,2-3,5-6,8,11-15,20H2,1H3,(H,43,46)(H,44,51)(H,45,53)(H,48,54)(H,49,52,55)
InChIKeyJSFNGQFIMFLZNQ-UHFFFAOYSA-N
XLogP3.53
TPSA191.59 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500766.81
LogP ≤ 53.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-6-[4-[4-[3-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]propanoylamino]butylcarbamoyl]-3-fluorophenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide?
The IUPAC name of N-cyclopropyl-6-[4-[4-[3-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]propanoylamino]butylcarbamoyl]-3-fluorophenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide (CID 150732986) is N-cyclopropyl-6-[4-[4-[3-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]propanoylamino]butylcarbamoyl]-3-fluorophenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide.
What is the SMILES notation for N-cyclopropyl-6-[4-[4-[3-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]propanoylamino]butylcarbamoyl]-3-fluorophenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide?
The canonical SMILES for N-cyclopropyl-6-[4-[4-[3-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]propanoylamino]butylcarbamoyl]-3-fluorophenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide is CNc1c(C(=O)NC2CC2)cnc2cc(F)c(-c3ccc(C(=O)NCCCCNC(=O)CCc4ccc5c(n4)CN(C4CCC(=O)NC4=O)C5=O)c(F)c3)cc12.
What is the InChIKey of N-cyclopropyl-6-[4-[4-[3-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]propanoylamino]butylcarbamoyl]-3-fluorophenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide?
The InChIKey is JSFNGQFIMFLZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40F2N8O6/c1-43-36-27-17-26(30(42)18-31(27)46-19-28(36)38(54)48-23-5-6-23)21-4-9-24(29(41)16-21)37(53)45-15-3-2-14-44-34(51)12-8-22-7-10-25-32(47-22)20-50(40(25)56)33-11-13-35(52)49-39(33)55/h4,7,9-10,16-19,23,33H,2-3,5-6,8,11-15,20H2,1H3,(H,43,46)(H,44,51)(H,45,53)(H,48,54)(H,49,52,55).
What are the key properties of N-cyclopropyl-6-[4-[4-[3-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]propanoylamino]butylcarbamoyl]-3-fluorophenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide?
N-cyclopropyl-6-[4-[4-[3-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]propanoylamino]butylcarbamoyl]-3-fluorophenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide has a molecular weight of 766.81 g/mol, XLogP of 3.53, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-6-[4-[4-[3-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]propanoylamino]butylcarbamoyl]-3-fluorophenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide is sourced from PubChem (CID 150732986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).