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

C47H49F2N9O6 — CID 155278073

IUPACN-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-5-fluoropyridine-3-carboxamide
SMILESCC1(C)C(NC(=O)c2cnc(N3CCC(CN4CCN(c5cc6c(cc5F)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)c(F)c2)C(C)(C)C1Oc1ccc(C#N)c2ncccc12
InChIInChI=1S/C47H49F2N9O6/c1-46(2)44(47(3,4)45(46)64-36-9-7-27(23-50)38-29(36)6-5-13-51-38)54-40(60)28-20-33(49)39(52-24-28)57-14-11-26(12-15-57)25-55-16-18-56(19-17-55)35-22-31-30(21-32(35)48)42(62)58(43(31)63)34-8-10-37(59)53-41(34)61/h5-7,9,13,20-22,24,26,34,44-45H,8,10-12,14-19,25H2,1-4H3,(H,54,60)(H,53,59,61)
InChIKeyBKERYUSKAULWEL-UHFFFAOYSA-N
MW873.96 g/mol
LogP4.83
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-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-5-fluoropyridine-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-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-5-fluoropyridine-3-carboxamide (PubChem CID 155278073) has the molecular formula C47H49F2N9O6 and a molecular weight of 873.96 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-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-5-fluoropyridine-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-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-5-fluoropyridine-3-carboxamide
PubChem CID155278073
Molecular FormulaC47H49F2N9O6
Molecular Weight873.96 g/mol
Exact Mass873.38
IUPAC NameN-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-5-fluoropyridine-3-carboxamide
SMILESCC1(C)C(NC(=O)c2cnc(N3CCC(CN4CCN(c5cc6c(cc5F)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)c(F)c2)C(C)(C)C1Oc1ccc(C#N)c2ncccc12
InChIInChI=1S/C47H49F2N9O6/c1-46(2)44(47(3,4)45(46)64-36-9-7-27(23-50)38-29(36)6-5-13-51-38)54-40(60)28-20-33(49)39(52-24-28)57-14-11-26(12-15-57)25-55-16-18-56(19-17-55)35-22-31-30(21-32(35)48)42(62)58(43(31)63)34-8-10-37(59)53-41(34)61/h5-7,9,13,20-22,24,26,34,44-45H,8,10-12,14-19,25H2,1-4H3,(H,54,60)(H,53,59,61)
InChIKeyBKERYUSKAULWEL-UHFFFAOYSA-N
XLogP4.83
TPSA181.17 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.96
LogP ≤ 54.83
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-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-5-fluoropyridine-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-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-5-fluoropyridine-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-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-5-fluoropyridine-3-carboxamide (CID 155278073) is N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-5-fluoropyridine-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-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-5-fluoropyridine-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-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-5-fluoropyridine-3-carboxamide is CC1(C)C(NC(=O)c2cnc(N3CCC(CN4CCN(c5cc6c(cc5F)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)c(F)c2)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-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-5-fluoropyridine-3-carboxamide?
The InChIKey is BKERYUSKAULWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H49F2N9O6/c1-46(2)44(47(3,4)45(46)64-36-9-7-27(23-50)38-29(36)6-5-13-51-38)54-40(60)28-20-33(49)39(52-24-28)57-14-11-26(12-15-57)25-55-16-18-56(19-17-55)35-22-31-30(21-32(35)48)42(62)58(43(31)63)34-8-10-37(59)53-41(34)61/h5-7,9,13,20-22,24,26,34,44-45H,8,10-12,14-19,25H2,1-4H3,(H,54,60)(H,53,59,61).
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-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-5-fluoropyridine-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-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-5-fluoropyridine-3-carboxamide has a molecular weight of 873.96 g/mol, XLogP of 4.83, 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-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-5-fluoropyridine-3-carboxamide is sourced from PubChem (CID 155278073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).