N-[2-[2-[2-[[3-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]-2-oxochromen-7-yl]amino]-2-methylpropanoyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide

C43H39F2N7O8 — CID 170712600

IUPACN-[2-[2-[2-[[3-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]-2-oxochromen-7-yl]amino]-2-methylpropanoyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
SMILESCC(C)(Nc1ccc2cc(CNc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)c(=O)oc2c1)C(=O)C1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIInChI=1S/C43H39F2N7O8/c1-42(2,37(55)33-18-43(44,45)22-52(33)36(54)20-48-38(56)27-14-15-46-30-8-4-3-6-26(27)30)50-25-11-10-23-16-24(41(59)60-34(23)17-25)19-47-31-9-5-7-28-29(31)21-51(40(28)58)32-12-13-35(53)49-39(32)57/h3-11,14-17,32-33,47,50H,12-13,18-22H2,1-2H3,(H,48,56)(H,49,53,57)
InChIKeyYSRFUVHVADITNC-UHFFFAOYSA-N
MW819.82 g/mol
LogP4.14
Rot. Bonds11

About N-[2-[2-[2-[[3-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]-2-oxochromen-7-yl]amino]-2-methylpropanoyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide

N-[2-[2-[2-[[3-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]-2-oxochromen-7-yl]amino]-2-methylpropanoyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide (PubChem CID 170712600) has the molecular formula C43H39F2N7O8 and a molecular weight of 819.82 g/mol. Its IUPAC name is N-[2-[2-[2-[[3-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]-2-oxochromen-7-yl]amino]-2-methylpropanoyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-[2-[2-[[3-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]-2-oxochromen-7-yl]amino]-2-methylpropanoyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
PubChem CID170712600
Molecular FormulaC43H39F2N7O8
Molecular Weight819.82 g/mol
Exact Mass819.28
IUPAC NameN-[2-[2-[2-[[3-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]-2-oxochromen-7-yl]amino]-2-methylpropanoyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
SMILESCC(C)(Nc1ccc2cc(CNc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)c(=O)oc2c1)C(=O)C1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIInChI=1S/C43H39F2N7O8/c1-42(2,37(55)33-18-43(44,45)22-52(33)36(54)20-48-38(56)27-14-15-46-30-8-4-3-6-26(27)30)50-25-11-10-23-16-24(41(59)60-34(23)17-25)19-47-31-9-5-7-28-29(31)21-51(40(28)58)32-12-13-35(53)49-39(32)57/h3-11,14-17,32-33,47,50H,12-13,18-22H2,1-2H3,(H,48,56)(H,49,53,57)
InChIKeyYSRFUVHVADITNC-UHFFFAOYSA-N
XLogP4.14
TPSA200.12 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.82
LogP ≤ 54.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[2-[2-[2-[[3-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]-2-oxochromen-7-yl]amino]-2-methylpropanoyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[[3-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]-2-oxochromen-7-yl]amino]-2-methylpropanoyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?
The IUPAC name of N-[2-[2-[2-[[3-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]-2-oxochromen-7-yl]amino]-2-methylpropanoyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide (CID 170712600) is N-[2-[2-[2-[[3-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]-2-oxochromen-7-yl]amino]-2-methylpropanoyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide.
What is the SMILES notation for N-[2-[2-[2-[[3-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]-2-oxochromen-7-yl]amino]-2-methylpropanoyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?
The canonical SMILES for N-[2-[2-[2-[[3-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]-2-oxochromen-7-yl]amino]-2-methylpropanoyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide is CC(C)(Nc1ccc2cc(CNc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)c(=O)oc2c1)C(=O)C1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccccc12.
What is the InChIKey of N-[2-[2-[2-[[3-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]-2-oxochromen-7-yl]amino]-2-methylpropanoyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?
The InChIKey is YSRFUVHVADITNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H39F2N7O8/c1-42(2,37(55)33-18-43(44,45)22-52(33)36(54)20-48-38(56)27-14-15-46-30-8-4-3-6-26(27)30)50-25-11-10-23-16-24(41(59)60-34(23)17-25)19-47-31-9-5-7-28-29(31)21-51(40(28)58)32-12-13-35(53)49-39(32)57/h3-11,14-17,32-33,47,50H,12-13,18-22H2,1-2H3,(H,48,56)(H,49,53,57).
What are the key properties of N-[2-[2-[2-[[3-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]-2-oxochromen-7-yl]amino]-2-methylpropanoyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?
N-[2-[2-[2-[[3-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]-2-oxochromen-7-yl]amino]-2-methylpropanoyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide has a molecular weight of 819.82 g/mol, XLogP of 4.14, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[[3-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]-2-oxochromen-7-yl]amino]-2-methylpropanoyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide is sourced from PubChem (CID 170712600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).