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

C47H52FN9O5 — CID 155278028

IUPACN-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-6-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide
SMILESCC1(C)C(NC(=O)c2ccc(N3CCC(CN4CCN(c5cc6c(cc5F)C(=O)N([C@H]5CCC(=O)NC5=O)C6)CC4)CC3)nc2)C(C)(C)C1Oc1ccc(C#N)c2ncccc12
InChIInChI=1S/C47H52FN9O5/c1-46(2)44(47(3,4)45(46)62-37-10-7-29(24-49)40-32(37)6-5-15-50-40)53-41(59)30-8-11-38(51-25-30)56-16-13-28(14-17-56)26-54-18-20-55(21-19-54)36-22-31-27-57(43(61)33(31)23-34(36)48)35-9-12-39(58)52-42(35)60/h5-8,10-11,15,22-23,25,28,35,44-45H,9,12-14,16-21,26-27H2,1-4H3,(H,53,59)(H,52,58,60)/t35-,44?,45?/m0/s1
InChIKeyWVRIGOYWGRNQCI-IQGYFZQTSA-N
MW841.99 g/mol
LogP5.05
Rot. Bonds9

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

N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-6-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide (PubChem CID 155278028) has the molecular formula C47H52FN9O5 and a molecular weight of 841.99 g/mol. Its IUPAC name is N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-6-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-6-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide
PubChem CID155278028
Molecular FormulaC47H52FN9O5
Molecular Weight841.99 g/mol
Exact Mass841.41
IUPAC NameN-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-6-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide
SMILESCC1(C)C(NC(=O)c2ccc(N3CCC(CN4CCN(c5cc6c(cc5F)C(=O)N([C@H]5CCC(=O)NC5=O)C6)CC4)CC3)nc2)C(C)(C)C1Oc1ccc(C#N)c2ncccc12
InChIInChI=1S/C47H52FN9O5/c1-46(2)44(47(3,4)45(46)62-37-10-7-29(24-49)40-32(37)6-5-15-50-40)53-41(59)30-8-11-38(51-25-30)56-16-13-28(14-17-56)26-54-18-20-55(21-19-54)36-22-31-27-57(43(61)33(31)23-34(36)48)35-9-12-39(58)52-42(35)60/h5-8,10-11,15,22-23,25,28,35,44-45H,9,12-14,16-21,26-27H2,1-4H3,(H,53,59)(H,52,58,60)/t35-,44?,45?/m0/s1
InChIKeyWVRIGOYWGRNQCI-IQGYFZQTSA-N
XLogP5.05
TPSA164.10 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500841.99
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-[(3S)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridine-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-[(3S)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-6-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide (CID 155278028) is N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-6-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-6-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-6-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide is CC1(C)C(NC(=O)c2ccc(N3CCC(CN4CCN(c5cc6c(cc5F)C(=O)N([C@H]5CCC(=O)NC5=O)C6)CC4)CC3)nc2)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-[(3S)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide?
The InChIKey is WVRIGOYWGRNQCI-IQGYFZQTSA-N. The full InChI is InChI=1S/C47H52FN9O5/c1-46(2)44(47(3,4)45(46)62-37-10-7-29(24-49)40-32(37)6-5-15-50-40)53-41(59)30-8-11-38(51-25-30)56-16-13-28(14-17-56)26-54-18-20-55(21-19-54)36-22-31-27-57(43(61)33(31)23-34(36)48)35-9-12-39(58)52-42(35)60/h5-8,10-11,15,22-23,25,28,35,44-45H,9,12-14,16-21,26-27H2,1-4H3,(H,53,59)(H,52,58,60)/t35-,44?,45?/m0/s1.
What are the key properties of N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-6-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide?
N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-6-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide has a molecular weight of 841.99 g/mol, XLogP of 5.05, 9 rotatable bonds, 2 hydrogen bond donors, and 11 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-[(3S)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 155278028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).