6-[4-[[4-[2-[(3S)-1-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-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 155640113

IUPAC6-[4-[[4-[2-[(3S)-1-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-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(Oc2ccc(C#N)c3ncccc23)C(C)(C)C1N1C(=O)CC[C@H](N2Cc3cc(N4CCN(CC5CCN(c6ccc(C(N)=O)cn6)CC5)CC4)c(F)cc3C2=O)C1=O
InChIInChI=1S/C47H52FN9O5/c1-46(2)44(47(3,4)45(46)62-37-10-7-29(24-49)40-32(37)6-5-15-51-40)57-39(58)12-9-35(43(57)61)56-27-31-22-36(34(48)23-33(31)42(56)60)54-20-18-53(19-21-54)26-28-13-16-55(17-14-28)38-11-8-30(25-52-38)41(50)59/h5-8,10-11,15,22-23,25,28,35,44-45H,9,12-14,16-21,26-27H2,1-4H3,(H2,50,59)/t35-,44?,45?/m0/s1
InChIKeyNXBDVWIQHRSOBY-IQGYFZQTSA-N
MW841.99 g/mol
LogP5.13
Rot. Bonds9

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

6-[4-[[4-[2-[(3S)-1-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-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 155640113) has the molecular formula C47H52FN9O5 and a molecular weight of 841.99 g/mol. Its IUPAC name is 6-[4-[[4-[2-[(3S)-1-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-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 Name6-[4-[[4-[2-[(3S)-1-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide
PubChem CID155640113
Molecular FormulaC47H52FN9O5
Molecular Weight841.99 g/mol
Exact Mass841.41
IUPAC Name6-[4-[[4-[2-[(3S)-1-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-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(Oc2ccc(C#N)c3ncccc23)C(C)(C)C1N1C(=O)CC[C@H](N2Cc3cc(N4CCN(CC5CCN(c6ccc(C(N)=O)cn6)CC5)CC4)c(F)cc3C2=O)C1=O
InChIInChI=1S/C47H52FN9O5/c1-46(2)44(47(3,4)45(46)62-37-10-7-29(24-49)40-32(37)6-5-15-51-40)57-39(58)12-9-35(43(57)61)56-27-31-22-36(34(48)23-33(31)42(56)60)54-20-18-53(19-21-54)26-28-13-16-55(17-14-28)38-11-8-30(25-52-38)41(50)59/h5-8,10-11,15,22-23,25,28,35,44-45H,9,12-14,16-21,26-27H2,1-4H3,(H2,50,59)/t35-,44?,45?/m0/s1
InChIKeyNXBDVWIQHRSOBY-IQGYFZQTSA-N
XLogP5.13
TPSA169.30 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500841.99
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 6-[4-[[4-[2-[(3S)-1-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-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 6-[4-[[4-[2-[(3S)-1-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-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 6-[4-[[4-[2-[(3S)-1-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide (CID 155640113) is 6-[4-[[4-[2-[(3S)-1-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-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 6-[4-[[4-[2-[(3S)-1-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-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 6-[4-[[4-[2-[(3S)-1-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-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(Oc2ccc(C#N)c3ncccc23)C(C)(C)C1N1C(=O)CC[C@H](N2Cc3cc(N4CCN(CC5CCN(c6ccc(C(N)=O)cn6)CC5)CC4)c(F)cc3C2=O)C1=O.
What is the InChIKey of 6-[4-[[4-[2-[(3S)-1-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-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 NXBDVWIQHRSOBY-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)6-5-15-51-40)57-39(58)12-9-35(43(57)61)56-27-31-22-36(34(48)23-33(31)42(56)60)54-20-18-53(19-21-54)26-28-13-16-55(17-14-28)38-11-8-30(25-52-38)41(50)59/h5-8,10-11,15,22-23,25,28,35,44-45H,9,12-14,16-21,26-27H2,1-4H3,(H2,50,59)/t35-,44?,45?/m0/s1.
What are the key properties of 6-[4-[[4-[2-[(3S)-1-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide?
6-[4-[[4-[2-[(3S)-1-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-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 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[4-[2-[(3S)-1-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-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 155640113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).