N-[4-(8-cyanoquinolin-5-yl)oxycyclohexyl]-4-[4-[[(3R)-3-[[3-[(3R)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-methylindazol-7-yl]oxymethyl]pyrrolidin-1-yl]methyl]piperidin-1-yl]benzamide

C47H51FN8O5 — CID 176669968

IUPACN-[4-(8-cyanoquinolin-5-yl)oxycyclohexyl]-4-[4-[[(3R)-3-[[3-[(3R)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-methylindazol-7-yl]oxymethyl]pyrrolidin-1-yl]methyl]piperidin-1-yl]benzamide
SMILESCn1nc([C@H]2CCC(=O)NC2=O)c2ccc(F)c(OC[C@@H]3CCN(CC4CCN(c5ccc(C(=O)NC6CCC(Oc7ccc(C#N)c8ncccc78)CC6)cc5)CC4)C3)c21
InChIInChI=1S/C47H51FN8O5/c1-54-44-37(43(53-54)38-14-17-41(57)52-47(38)59)13-15-39(48)45(44)60-28-30-18-22-55(27-30)26-29-19-23-56(24-20-29)34-9-4-31(5-10-34)46(58)51-33-7-11-35(12-8-33)61-40-16-6-32(25-49)42-36(40)3-2-21-50-42/h2-6,9-10,13,15-16,21,29-30,33,35,38H,7-8,11-12,14,17-20,22-24,26-28H2,1H3,(H,51,58)(H,52,57,59)/t30-,33?,35?,38-/m1/s1
InChIKeyRJQVDZVZPHMTAQ-LDWIZXFESA-N
MW826.97 g/mol
LogP6.39
Rot. Bonds11

About N-[4-(8-cyanoquinolin-5-yl)oxycyclohexyl]-4-[4-[[(3R)-3-[[3-[(3R)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-methylindazol-7-yl]oxymethyl]pyrrolidin-1-yl]methyl]piperidin-1-yl]benzamide

N-[4-(8-cyanoquinolin-5-yl)oxycyclohexyl]-4-[4-[[(3R)-3-[[3-[(3R)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-methylindazol-7-yl]oxymethyl]pyrrolidin-1-yl]methyl]piperidin-1-yl]benzamide (PubChem CID 176669968) has the molecular formula C47H51FN8O5 and a molecular weight of 826.97 g/mol. Its IUPAC name is N-[4-(8-cyanoquinolin-5-yl)oxycyclohexyl]-4-[4-[[(3R)-3-[[3-[(3R)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-methylindazol-7-yl]oxymethyl]pyrrolidin-1-yl]methyl]piperidin-1-yl]benzamide.

Molecular Properties

Compound NameN-[4-(8-cyanoquinolin-5-yl)oxycyclohexyl]-4-[4-[[(3R)-3-[[3-[(3R)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-methylindazol-7-yl]oxymethyl]pyrrolidin-1-yl]methyl]piperidin-1-yl]benzamide
PubChem CID176669968
Molecular FormulaC47H51FN8O5
Molecular Weight826.97 g/mol
Exact Mass826.40
IUPAC NameN-[4-(8-cyanoquinolin-5-yl)oxycyclohexyl]-4-[4-[[(3R)-3-[[3-[(3R)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-methylindazol-7-yl]oxymethyl]pyrrolidin-1-yl]methyl]piperidin-1-yl]benzamide
SMILESCn1nc([C@H]2CCC(=O)NC2=O)c2ccc(F)c(OC[C@@H]3CCN(CC4CCN(c5ccc(C(=O)NC6CCC(Oc7ccc(C#N)c8ncccc78)CC6)cc5)CC4)C3)c21
InChIInChI=1S/C47H51FN8O5/c1-54-44-37(43(53-54)38-14-17-41(57)52-47(38)59)13-15-39(48)45(44)60-28-30-18-22-55(27-30)26-29-19-23-56(24-20-29)34-9-4-31(5-10-34)46(58)51-33-7-11-35(12-8-33)61-40-16-6-32(25-49)42-36(40)3-2-21-50-42/h2-6,9-10,13,15-16,21,29-30,33,35,38H,7-8,11-12,14,17-20,22-24,26-28H2,1H3,(H,51,58)(H,52,57,59)/t30-,33?,35?,38-/m1/s1
InChIKeyRJQVDZVZPHMTAQ-LDWIZXFESA-N
XLogP6.39
TPSA154.71 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500826.97
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[4-(8-cyanoquinolin-5-yl)oxycyclohexyl]-4-[4-[[(3R)-3-[[3-[(3R)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-methylindazol-7-yl]oxymethyl]pyrrolidin-1-yl]methyl]piperidin-1-yl]benzamide with MolForge

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Related Compounds

6-(3-cyanopyrrolo[1,2-b] pyridazin-7-yl)-N-((1r,4r)-4-(cyclopropanecarboxamido) cyclohexyl)-4-((4-methyl-3,4-dihydro-2H-benzo[b][1,4]oxazin-7-yl)amino)nicotinamide
CID 138703589
6-(dimethylamino)-2-(4-fluorophenyl)-N-methyl-5-(8-oxa-3,16,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,10,12,14-heptaen-4-yl)-1-benzofuran-3-carboxamide
CID 89435027
2-(4-fluorophenyl)-N,N-dimethyl-3-(methylaminomethyl)-5-(8-oxa-3,16,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,10,12,14-heptaen-4-yl)-1-benzofuran-6-amine
CID 123833704
4-anilino-N-cyclopropyl-6-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]triazol-1-yl]butylcarbamoyl]-3-fluorophenyl]-7-methoxyquinoline-3-carboxamide
CID 153542817
N-[4-(8-cyanoquinolin-5-yl)oxycyclohexyl]-4-[4-[[2-(dimethylamino)ethyl-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]amino]methyl]piperidin-1-yl]-3-fluorobenzamide
CID 156173866
N-[4-(8-cyanoquinolin-5-yl)oxycyclohexyl]-4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzamide
CID 156173875
N-[4-(8-cyanoquinolin-5-yl)oxycyclohexyl]-4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzamide
CID 156173878
N-[4-(8-cyanoquinolin-5-yl)oxycyclohexyl]-4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzamide
CID 156173899
N-[4-(8-cyanoquinolin-5-yl)oxycyclohexyl]-4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzamide
CID 156173901
N-[4-(8-cyanoquinolin-5-yl)oxycyclohexyl]-4-[4-[[(2R)-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzamide
CID 156173913
N-[4-(8-cyanoquinolin-5-yl)oxycyclohexyl]-4-[4-[[(2R)-2-[(dimethylamino)methyl]-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzamide
CID 156173921
N-[4-(8-cyanoquinolin-5-yl)oxycyclohexyl]-4-[4-[[(2S)-2-[(dimethylamino)methyl]-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzamide
CID 156173935

Frequently Asked Questions

What is the IUPAC name of N-[4-(8-cyanoquinolin-5-yl)oxycyclohexyl]-4-[4-[[(3R)-3-[[3-[(3R)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-methylindazol-7-yl]oxymethyl]pyrrolidin-1-yl]methyl]piperidin-1-yl]benzamide?
The IUPAC name of N-[4-(8-cyanoquinolin-5-yl)oxycyclohexyl]-4-[4-[[(3R)-3-[[3-[(3R)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-methylindazol-7-yl]oxymethyl]pyrrolidin-1-yl]methyl]piperidin-1-yl]benzamide (CID 176669968) is N-[4-(8-cyanoquinolin-5-yl)oxycyclohexyl]-4-[4-[[(3R)-3-[[3-[(3R)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-methylindazol-7-yl]oxymethyl]pyrrolidin-1-yl]methyl]piperidin-1-yl]benzamide.
What is the SMILES notation for N-[4-(8-cyanoquinolin-5-yl)oxycyclohexyl]-4-[4-[[(3R)-3-[[3-[(3R)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-methylindazol-7-yl]oxymethyl]pyrrolidin-1-yl]methyl]piperidin-1-yl]benzamide?
The canonical SMILES for N-[4-(8-cyanoquinolin-5-yl)oxycyclohexyl]-4-[4-[[(3R)-3-[[3-[(3R)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-methylindazol-7-yl]oxymethyl]pyrrolidin-1-yl]methyl]piperidin-1-yl]benzamide is Cn1nc([C@H]2CCC(=O)NC2=O)c2ccc(F)c(OC[C@@H]3CCN(CC4CCN(c5ccc(C(=O)NC6CCC(Oc7ccc(C#N)c8ncccc78)CC6)cc5)CC4)C3)c21.
What is the InChIKey of N-[4-(8-cyanoquinolin-5-yl)oxycyclohexyl]-4-[4-[[(3R)-3-[[3-[(3R)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-methylindazol-7-yl]oxymethyl]pyrrolidin-1-yl]methyl]piperidin-1-yl]benzamide?
The InChIKey is RJQVDZVZPHMTAQ-LDWIZXFESA-N. The full InChI is InChI=1S/C47H51FN8O5/c1-54-44-37(43(53-54)38-14-17-41(57)52-47(38)59)13-15-39(48)45(44)60-28-30-18-22-55(27-30)26-29-19-23-56(24-20-29)34-9-4-31(5-10-34)46(58)51-33-7-11-35(12-8-33)61-40-16-6-32(25-49)42-36(40)3-2-21-50-42/h2-6,9-10,13,15-16,21,29-30,33,35,38H,7-8,11-12,14,17-20,22-24,26-28H2,1H3,(H,51,58)(H,52,57,59)/t30-,33?,35?,38-/m1/s1.
What are the key properties of N-[4-(8-cyanoquinolin-5-yl)oxycyclohexyl]-4-[4-[[(3R)-3-[[3-[(3R)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-methylindazol-7-yl]oxymethyl]pyrrolidin-1-yl]methyl]piperidin-1-yl]benzamide?
N-[4-(8-cyanoquinolin-5-yl)oxycyclohexyl]-4-[4-[[(3R)-3-[[3-[(3R)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-methylindazol-7-yl]oxymethyl]pyrrolidin-1-yl]methyl]piperidin-1-yl]benzamide has a molecular weight of 826.97 g/mol, XLogP of 6.39, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(8-cyanoquinolin-5-yl)oxycyclohexyl]-4-[4-[[(3R)-3-[[3-[(3R)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-methylindazol-7-yl]oxymethyl]pyrrolidin-1-yl]methyl]piperidin-1-yl]benzamide is sourced from PubChem (CID 176669968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).