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

C42H41F4N7O6 — CID 150898793

IUPACN-cyclopropyl-6-[4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanoylamino]butylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide
SMILESCNc1c(C(=O)NC2CC2)cnc2cc(C(F)(F)F)c(-c3ccc(C(=O)NCCCCNC(=O)CCc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)c(F)c3)cc12
InChIInChI=1S/C42H41F4N7O6/c1-47-37-28-18-27(31(42(44,45)46)19-33(28)50-20-29(37)39(57)51-24-9-10-24)23-7-11-26(32(43)17-23)38(56)49-16-3-2-15-48-35(54)13-8-22-5-4-6-25-30(22)21-53(41(25)59)34-12-14-36(55)52-40(34)58/h4-7,11,17-20,24,34H,2-3,8-10,12-16,21H2,1H3,(H,47,50)(H,48,54)(H,49,56)(H,51,57)(H,52,55,58)
InChIKeyKZONOOYSPGBQNU-UHFFFAOYSA-N
MW815.82 g/mol
LogP5.01
Rot. Bonds14

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

N-cyclopropyl-6-[4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanoylamino]butylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide (PubChem CID 150898793) has the molecular formula C42H41F4N7O6 and a molecular weight of 815.82 g/mol. Its IUPAC name is N-cyclopropyl-6-[4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanoylamino]butylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-6-[4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanoylamino]butylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide
PubChem CID150898793
Molecular FormulaC42H41F4N7O6
Molecular Weight815.82 g/mol
Exact Mass815.31
IUPAC NameN-cyclopropyl-6-[4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanoylamino]butylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide
SMILESCNc1c(C(=O)NC2CC2)cnc2cc(C(F)(F)F)c(-c3ccc(C(=O)NCCCCNC(=O)CCc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)c(F)c3)cc12
InChIInChI=1S/C42H41F4N7O6/c1-47-37-28-18-27(31(42(44,45)46)19-33(28)50-20-29(37)39(57)51-24-9-10-24)23-7-11-26(32(43)17-23)38(56)49-16-3-2-15-48-35(54)13-8-22-5-4-6-25-30(22)21-53(41(25)59)34-12-14-36(55)52-40(34)58/h4-7,11,17-20,24,34H,2-3,8-10,12-16,21H2,1H3,(H,47,50)(H,48,54)(H,49,56)(H,51,57)(H,52,55,58)
InChIKeyKZONOOYSPGBQNU-UHFFFAOYSA-N
XLogP5.01
TPSA178.70 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.82
LogP ≤ 55.01
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-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanoylamino]butylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-6-[4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanoylamino]butylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide?
The IUPAC name of N-cyclopropyl-6-[4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanoylamino]butylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide (CID 150898793) is N-cyclopropyl-6-[4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanoylamino]butylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide.
What is the SMILES notation for N-cyclopropyl-6-[4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanoylamino]butylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide?
The canonical SMILES for N-cyclopropyl-6-[4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanoylamino]butylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide is CNc1c(C(=O)NC2CC2)cnc2cc(C(F)(F)F)c(-c3ccc(C(=O)NCCCCNC(=O)CCc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)c(F)c3)cc12.
What is the InChIKey of N-cyclopropyl-6-[4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanoylamino]butylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide?
The InChIKey is KZONOOYSPGBQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41F4N7O6/c1-47-37-28-18-27(31(42(44,45)46)19-33(28)50-20-29(37)39(57)51-24-9-10-24)23-7-11-26(32(43)17-23)38(56)49-16-3-2-15-48-35(54)13-8-22-5-4-6-25-30(22)21-53(41(25)59)34-12-14-36(55)52-40(34)58/h4-7,11,17-20,24,34H,2-3,8-10,12-16,21H2,1H3,(H,47,50)(H,48,54)(H,49,56)(H,51,57)(H,52,55,58).
What are the key properties of N-cyclopropyl-6-[4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanoylamino]butylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide?
N-cyclopropyl-6-[4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanoylamino]butylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide has a molecular weight of 815.82 g/mol, XLogP of 5.01, 14 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-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanoylamino]butylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide is sourced from PubChem (CID 150898793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).