N-cyclopropyl-6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetyl]amino]butylcarbamoyl]-3-fluorophenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide

C40H39F2N7O6 — CID 150325141

IUPACN-cyclopropyl-6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetyl]amino]butylcarbamoyl]-3-fluorophenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide
SMILESCNc1c(C(=O)NC2CC2)cnc2cc(F)c(-c3ccc(C(=O)NCCCCNC(=O)Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)c(F)c3)cc12
InChIInChI=1S/C40H39F2N7O6/c1-43-36-27-17-26(31(42)18-32(27)46-19-28(36)38(53)47-23-8-9-23)22-7-10-25(30(41)15-22)37(52)45-14-3-2-13-44-35(51)16-21-5-4-6-24-29(21)20-49(40(24)55)33-11-12-34(50)48-39(33)54/h4-7,10,15,17-19,23,33H,2-3,8-9,11-14,16,20H2,1H3,(H,43,46)(H,44,51)(H,45,52)(H,47,53)(H,48,50,54)
InChIKeyGOLWENJJGHNABQ-UHFFFAOYSA-N
MW751.79 g/mol
LogP3.74
Rot. Bonds13

About N-cyclopropyl-6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetyl]amino]butylcarbamoyl]-3-fluorophenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide

N-cyclopropyl-6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetyl]amino]butylcarbamoyl]-3-fluorophenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide (PubChem CID 150325141) has the molecular formula C40H39F2N7O6 and a molecular weight of 751.79 g/mol. Its IUPAC name is N-cyclopropyl-6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetyl]amino]butylcarbamoyl]-3-fluorophenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetyl]amino]butylcarbamoyl]-3-fluorophenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide
PubChem CID150325141
Molecular FormulaC40H39F2N7O6
Molecular Weight751.79 g/mol
Exact Mass751.29
IUPAC NameN-cyclopropyl-6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetyl]amino]butylcarbamoyl]-3-fluorophenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide
SMILESCNc1c(C(=O)NC2CC2)cnc2cc(F)c(-c3ccc(C(=O)NCCCCNC(=O)Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)c(F)c3)cc12
InChIInChI=1S/C40H39F2N7O6/c1-43-36-27-17-26(31(42)18-32(27)46-19-28(36)38(53)47-23-8-9-23)22-7-10-25(30(41)15-22)37(52)45-14-3-2-13-44-35(51)16-21-5-4-6-24-29(21)20-49(40(24)55)33-11-12-34(50)48-39(33)54/h4-7,10,15,17-19,23,33H,2-3,8-9,11-14,16,20H2,1H3,(H,43,46)(H,44,51)(H,45,52)(H,47,53)(H,48,50,54)
InChIKeyGOLWENJJGHNABQ-UHFFFAOYSA-N
XLogP3.74
TPSA178.70 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500751.79
LogP ≤ 53.74
H-Bond Donors ≤ 55
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-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetyl]amino]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-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetyl]amino]butylcarbamoyl]-3-fluorophenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide?
The IUPAC name of N-cyclopropyl-6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetyl]amino]butylcarbamoyl]-3-fluorophenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide (CID 150325141) is N-cyclopropyl-6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetyl]amino]butylcarbamoyl]-3-fluorophenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide.
What is the SMILES notation for N-cyclopropyl-6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetyl]amino]butylcarbamoyl]-3-fluorophenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide?
The canonical SMILES for N-cyclopropyl-6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetyl]amino]butylcarbamoyl]-3-fluorophenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide is CNc1c(C(=O)NC2CC2)cnc2cc(F)c(-c3ccc(C(=O)NCCCCNC(=O)Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)c(F)c3)cc12.
What is the InChIKey of N-cyclopropyl-6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetyl]amino]butylcarbamoyl]-3-fluorophenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide?
The InChIKey is GOLWENJJGHNABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39F2N7O6/c1-43-36-27-17-26(31(42)18-32(27)46-19-28(36)38(53)47-23-8-9-23)22-7-10-25(30(41)15-22)37(52)45-14-3-2-13-44-35(51)16-21-5-4-6-24-29(21)20-49(40(24)55)33-11-12-34(50)48-39(33)54/h4-7,10,15,17-19,23,33H,2-3,8-9,11-14,16,20H2,1H3,(H,43,46)(H,44,51)(H,45,52)(H,47,53)(H,48,50,54).
What are the key properties of N-cyclopropyl-6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetyl]amino]butylcarbamoyl]-3-fluorophenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide?
N-cyclopropyl-6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetyl]amino]butylcarbamoyl]-3-fluorophenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide has a molecular weight of 751.79 g/mol, XLogP of 3.74, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetyl]amino]butylcarbamoyl]-3-fluorophenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide is sourced from PubChem (CID 150325141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).