2-cyclopropyl-6-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide

C43H44F4N6O5 — CID 156579377

IUPAC2-cyclopropyl-6-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide
SMILESCNc1c(C(N)=O)c(C2CC2)nc2cc(C(F)(F)F)c(-c3ccc(C(=O)NCCCCCCCCc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)c(F)c3)cc12
InChIInChI=1S/C43H44F4N6O5/c1-49-38-29-20-28(31(43(45,46)47)21-33(29)51-37(24-12-13-24)36(38)39(48)55)25-14-15-27(32(44)19-25)40(56)50-18-7-5-3-2-4-6-9-23-10-8-11-26-30(23)22-53(42(26)58)34-16-17-35(54)52-41(34)57/h8,10-11,14-15,19-21,24,34H,2-7,9,12-13,16-18,22H2,1H3,(H2,48,55)(H,49,51)(H,50,56)(H,52,54,57)
InChIKeyJCNSJHJTZANUPF-UHFFFAOYSA-N
MW800.85 g/mol
LogP7.15
Rot. Bonds15

About 2-cyclopropyl-6-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide

2-cyclopropyl-6-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide (PubChem CID 156579377) has the molecular formula C43H44F4N6O5 and a molecular weight of 800.85 g/mol. Its IUPAC name is 2-cyclopropyl-6-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-6-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide
PubChem CID156579377
Molecular FormulaC43H44F4N6O5
Molecular Weight800.85 g/mol
Exact Mass800.33
IUPAC Name2-cyclopropyl-6-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide
SMILESCNc1c(C(N)=O)c(C2CC2)nc2cc(C(F)(F)F)c(-c3ccc(C(=O)NCCCCCCCCc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)c(F)c3)cc12
InChIInChI=1S/C43H44F4N6O5/c1-49-38-29-20-28(31(43(45,46)47)21-33(29)51-37(24-12-13-24)36(38)39(48)55)25-14-15-27(32(44)19-25)40(56)50-18-7-5-3-2-4-6-9-23-10-8-11-26-30(23)22-53(42(26)58)34-16-17-35(54)52-41(34)57/h8,10-11,14-15,19-21,24,34H,2-7,9,12-13,16-18,22H2,1H3,(H2,48,55)(H,49,51)(H,50,56)(H,52,54,57)
InChIKeyJCNSJHJTZANUPF-UHFFFAOYSA-N
XLogP7.15
TPSA163.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.85
LogP ≤ 57.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-cyclopropyl-6-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide with MolForge

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Related Compounds

N-cyclopropyl-6-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]octylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide
CID 150707886
4-anilino-6-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octylcarbamoyl]phenyl]-N-methylquinoline-3-carboxamide
CID 149051432
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
2-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hexoxy]ethoxy]ethyl carbamate
CID 174979530
3-[7-[3-(2-methoxyethoxy)propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 147558760
3-[7-(5-iodopentyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 172548311
3-[7-(4-bromobutyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155292459
3-[7-[3-[2-[3-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 149278520
4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]piperazine-1-carboxamide
CID 146380171
3-[7-[8-(1-adamantylamino)octyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156788826
4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butanoic acid
CID 156735808
3-[7-[3-(6-aminohexoxy)propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156735812

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-6-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide?
The IUPAC name of 2-cyclopropyl-6-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide (CID 156579377) is 2-cyclopropyl-6-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide.
What is the SMILES notation for 2-cyclopropyl-6-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide?
The canonical SMILES for 2-cyclopropyl-6-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide is CNc1c(C(N)=O)c(C2CC2)nc2cc(C(F)(F)F)c(-c3ccc(C(=O)NCCCCCCCCc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)c(F)c3)cc12.
What is the InChIKey of 2-cyclopropyl-6-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide?
The InChIKey is JCNSJHJTZANUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44F4N6O5/c1-49-38-29-20-28(31(43(45,46)47)21-33(29)51-37(24-12-13-24)36(38)39(48)55)25-14-15-27(32(44)19-25)40(56)50-18-7-5-3-2-4-6-9-23-10-8-11-26-30(23)22-53(42(26)58)34-16-17-35(54)52-41(34)57/h8,10-11,14-15,19-21,24,34H,2-7,9,12-13,16-18,22H2,1H3,(H2,48,55)(H,49,51)(H,50,56)(H,52,54,57).
What are the key properties of 2-cyclopropyl-6-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide?
2-cyclopropyl-6-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide has a molecular weight of 800.85 g/mol, XLogP of 7.15, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-6-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide is sourced from PubChem (CID 156579377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).