6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]pyridazine-3-carboxamide

C46H49FN10O6 — CID 155640103

IUPAC6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]pyridazine-3-carboxamide
SMILES[C-]#[N+]c1ccc(OC2C(C)(C)C(NC(=O)c3ccc(N4CCC(CN5CCN(c6cc7c(cc6F)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)nn3)C2(C)C)c2cccnc12
InChIInChI=1S/C46H49FN10O6/c1-45(2)43(46(3,4)44(45)63-35-11-8-31(48-5)38-27(35)7-6-16-49-38)51-39(59)32-9-12-36(53-52-32)56-17-14-26(15-18-56)25-54-19-21-55(22-20-54)34-24-29-28(23-30(34)47)41(61)57(42(29)62)33-10-13-37(58)50-40(33)60/h6-9,11-12,16,23-24,26,33,43-44H,10,13-15,17-22,25H2,1-4H3,(H,51,59)(H,50,58,60)
InChIKeyHPIXHXGOMFSBMF-UHFFFAOYSA-N
MW856.96 g/mol
LogP4.77
Rot. Bonds9

About 6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]pyridazine-3-carboxamide

6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]pyridazine-3-carboxamide (PubChem CID 155640103) has the molecular formula C46H49FN10O6 and a molecular weight of 856.96 g/mol. Its IUPAC name is 6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]pyridazine-3-carboxamide
PubChem CID155640103
Molecular FormulaC46H49FN10O6
Molecular Weight856.96 g/mol
Exact Mass856.38
IUPAC Name6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]pyridazine-3-carboxamide
SMILES[C-]#[N+]c1ccc(OC2C(C)(C)C(NC(=O)c3ccc(N4CCC(CN5CCN(c6cc7c(cc6F)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)nn3)C2(C)C)c2cccnc12
InChIInChI=1S/C46H49FN10O6/c1-45(2)43(46(3,4)44(45)63-35-11-8-31(48-5)38-27(35)7-6-16-49-38)51-39(59)32-9-12-36(53-52-32)56-17-14-26(15-18-56)25-54-19-21-55(22-20-54)34-24-29-28(23-30(34)47)41(61)57(42(29)62)33-10-13-37(58)50-40(33)60/h6-9,11-12,16,23-24,26,33,43-44H,10,13-15,17-22,25H2,1-4H3,(H,51,59)(H,50,58,60)
InChIKeyHPIXHXGOMFSBMF-UHFFFAOYSA-N
XLogP4.77
TPSA174.63 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.96
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]pyridazine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]pyridazine-3-carboxamide?
The IUPAC name of 6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]pyridazine-3-carboxamide (CID 155640103) is 6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]pyridazine-3-carboxamide.
What is the SMILES notation for 6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]pyridazine-3-carboxamide?
The canonical SMILES for 6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]pyridazine-3-carboxamide is [C-]#[N+]c1ccc(OC2C(C)(C)C(NC(=O)c3ccc(N4CCC(CN5CCN(c6cc7c(cc6F)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)nn3)C2(C)C)c2cccnc12.
What is the InChIKey of 6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]pyridazine-3-carboxamide?
The InChIKey is HPIXHXGOMFSBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H49FN10O6/c1-45(2)43(46(3,4)44(45)63-35-11-8-31(48-5)38-27(35)7-6-16-49-38)51-39(59)32-9-12-36(53-52-32)56-17-14-26(15-18-56)25-54-19-21-55(22-20-54)34-24-29-28(23-30(34)47)41(61)57(42(29)62)33-10-13-37(58)50-40(33)60/h6-9,11-12,16,23-24,26,33,43-44H,10,13-15,17-22,25H2,1-4H3,(H,51,59)(H,50,58,60).
What are the key properties of 6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]pyridazine-3-carboxamide?
6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]pyridazine-3-carboxamide has a molecular weight of 856.96 g/mol, XLogP of 4.77, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]pyridazine-3-carboxamide is sourced from PubChem (CID 155640103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).