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

C41H41F2N7O7 — CID 151239212

IUPACN-cyclopropyl-6-[4-[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-hydroxypropanoyl]amino]butylcarbamoyl]-3-fluorophenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide
SMILESCNc1c(C(=O)NC2CC2)cnc2cc(F)c(-c3ccc(C(=O)NCCCCNC(=O)C(O)Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)c(F)c3)cc12
InChIInChI=1S/C41H41F2N7O7/c1-44-36-27-17-26(31(43)18-32(27)47-19-28(36)38(54)48-23-8-9-23)22-7-10-25(30(42)15-22)37(53)45-13-2-3-14-46-40(56)34(51)16-21-5-4-6-24-29(21)20-50(41(24)57)33-11-12-35(52)49-39(33)55/h4-7,10,15,17-19,23,33-34,51H,2-3,8-9,11-14,16,20H2,1H3,(H,44,47)(H,45,53)(H,46,56)(H,48,54)(H,49,52,55)
InChIKeyNPYDDUUJKGWDGA-UHFFFAOYSA-N
MW781.82 g/mol
LogP3.10
Rot. Bonds14

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

N-cyclopropyl-6-[4-[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-hydroxypropanoyl]amino]butylcarbamoyl]-3-fluorophenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide (PubChem CID 151239212) has the molecular formula C41H41F2N7O7 and a molecular weight of 781.82 g/mol. Its IUPAC name is N-cyclopropyl-6-[4-[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-hydroxypropanoyl]amino]butylcarbamoyl]-3-fluorophenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-6-[4-[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-hydroxypropanoyl]amino]butylcarbamoyl]-3-fluorophenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide
PubChem CID151239212
Molecular FormulaC41H41F2N7O7
Molecular Weight781.82 g/mol
Exact Mass781.30
IUPAC NameN-cyclopropyl-6-[4-[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-hydroxypropanoyl]amino]butylcarbamoyl]-3-fluorophenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide
SMILESCNc1c(C(=O)NC2CC2)cnc2cc(F)c(-c3ccc(C(=O)NCCCCNC(=O)C(O)Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)c(F)c3)cc12
InChIInChI=1S/C41H41F2N7O7/c1-44-36-27-17-26(31(43)18-32(27)47-19-28(36)38(54)48-23-8-9-23)22-7-10-25(30(42)15-22)37(53)45-13-2-3-14-46-40(56)34(51)16-21-5-4-6-24-29(21)20-50(41(24)57)33-11-12-35(52)49-39(33)55/h4-7,10,15,17-19,23,33-34,51H,2-3,8-9,11-14,16,20H2,1H3,(H,44,47)(H,45,53)(H,46,56)(H,48,54)(H,49,52,55)
InChIKeyNPYDDUUJKGWDGA-UHFFFAOYSA-N
XLogP3.10
TPSA198.93 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.82
LogP ≤ 53.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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]-2-hydroxypropanoyl]amino]butylcarbamoyl]-3-fluorophenyl]-7-fluoro-4-(methylamino)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]-2-hydroxypropanoyl]amino]butylcarbamoyl]-3-fluorophenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide (CID 151239212) is N-cyclopropyl-6-[4-[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-hydroxypropanoyl]amino]butylcarbamoyl]-3-fluorophenyl]-7-fluoro-4-(methylamino)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]-2-hydroxypropanoyl]amino]butylcarbamoyl]-3-fluorophenyl]-7-fluoro-4-(methylamino)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]-2-hydroxypropanoyl]amino]butylcarbamoyl]-3-fluorophenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide is CNc1c(C(=O)NC2CC2)cnc2cc(F)c(-c3ccc(C(=O)NCCCCNC(=O)C(O)Cc4cccc5c4CN(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]-2-hydroxypropanoyl]amino]butylcarbamoyl]-3-fluorophenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide?
The InChIKey is NPYDDUUJKGWDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41F2N7O7/c1-44-36-27-17-26(31(43)18-32(27)47-19-28(36)38(54)48-23-8-9-23)22-7-10-25(30(42)15-22)37(53)45-13-2-3-14-46-40(56)34(51)16-21-5-4-6-24-29(21)20-50(41(24)57)33-11-12-35(52)49-39(33)55/h4-7,10,15,17-19,23,33-34,51H,2-3,8-9,11-14,16,20H2,1H3,(H,44,47)(H,45,53)(H,46,56)(H,48,54)(H,49,52,55).
What are the key properties of N-cyclopropyl-6-[4-[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-hydroxypropanoyl]amino]butylcarbamoyl]-3-fluorophenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide?
N-cyclopropyl-6-[4-[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-hydroxypropanoyl]amino]butylcarbamoyl]-3-fluorophenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide has a molecular weight of 781.82 g/mol, XLogP of 3.10, 14 rotatable bonds, 6 hydrogen bond donors, and 9 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]-2-hydroxypropanoyl]amino]butylcarbamoyl]-3-fluorophenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide is sourced from PubChem (CID 151239212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).