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

C46H51FN10O5 — CID 155277914

IUPACN-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide
SMILESCC1(C)C(NC(=O)c2ccc(N3CCC(CN4CCN(c5cc6c(cc5F)C(=O)N(C5CCC(=O)NC5=O)C6)CC4)CC3)nn2)C(C)(C)C1Oc1ccc(C#N)c2ncccc12
InChIInChI=1S/C46H51FN10O5/c1-45(2)43(46(3,4)44(45)62-36-10-7-28(24-48)39-30(36)6-5-15-49-39)51-40(59)33-8-11-37(53-52-33)56-16-13-27(14-17-56)25-54-18-20-55(21-19-54)35-22-29-26-57(42(61)31(29)23-32(35)47)34-9-12-38(58)50-41(34)60/h5-8,10-11,15,22-23,27,34,43-44H,9,12-14,16-21,25-26H2,1-4H3,(H,51,59)(H,50,58,60)
InChIKeyKMGCYFQAQFVLJM-UHFFFAOYSA-N
MW842.98 g/mol
LogP4.45
Rot. Bonds9

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

N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide (PubChem CID 155277914) has the molecular formula C46H51FN10O5 and a molecular weight of 842.98 g/mol. Its IUPAC name is N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide
PubChem CID155277914
Molecular FormulaC46H51FN10O5
Molecular Weight842.98 g/mol
Exact Mass842.40
IUPAC NameN-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide
SMILESCC1(C)C(NC(=O)c2ccc(N3CCC(CN4CCN(c5cc6c(cc5F)C(=O)N(C5CCC(=O)NC5=O)C6)CC4)CC3)nn2)C(C)(C)C1Oc1ccc(C#N)c2ncccc12
InChIInChI=1S/C46H51FN10O5/c1-45(2)43(46(3,4)44(45)62-36-10-7-28(24-48)39-30(36)6-5-15-49-39)51-40(59)33-8-11-37(53-52-33)56-16-13-27(14-17-56)25-54-18-20-55(21-19-54)35-22-29-26-57(42(61)31(29)23-32(35)47)34-9-12-38(58)50-41(34)60/h5-8,10-11,15,22-23,27,34,43-44H,9,12-14,16-21,25-26H2,1-4H3,(H,51,59)(H,50,58,60)
InChIKeyKMGCYFQAQFVLJM-UHFFFAOYSA-N
XLogP4.45
TPSA176.99 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.98
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide?
The IUPAC name of N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide (CID 155277914) is N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide.
What is the SMILES notation for N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide?
The canonical SMILES for N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide is CC1(C)C(NC(=O)c2ccc(N3CCC(CN4CCN(c5cc6c(cc5F)C(=O)N(C5CCC(=O)NC5=O)C6)CC4)CC3)nn2)C(C)(C)C1Oc1ccc(C#N)c2ncccc12.
What is the InChIKey of N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide?
The InChIKey is KMGCYFQAQFVLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H51FN10O5/c1-45(2)43(46(3,4)44(45)62-36-10-7-28(24-48)39-30(36)6-5-15-49-39)51-40(59)33-8-11-37(53-52-33)56-16-13-27(14-17-56)25-54-18-20-55(21-19-54)35-22-29-26-57(42(61)31(29)23-32(35)47)34-9-12-38(58)50-41(34)60/h5-8,10-11,15,22-23,27,34,43-44H,9,12-14,16-21,25-26H2,1-4H3,(H,51,59)(H,50,58,60).
What are the key properties of N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide?
N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide has a molecular weight of 842.98 g/mol, XLogP of 4.45, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 155277914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).