3-[5-[5-[5-[4-[[4-[(4Z,5E)-5-[(3-chloro-5-fluoroanilino)methylimino]-1-cyclohexyl-4-[(methylideneamino)methylidene]pyrrol-3-yl]cyclohexa-1,3-dien-1-yl]methyl]piperazin-1-yl]-2-azabicyclo[2.2.1]heptan-2-yl]pent-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C54H64ClFN10O3 — CID 177212307

IUPAC3-[5-[5-[5-[4-[[4-[(4Z,5E)-5-[(3-chloro-5-fluoroanilino)methylimino]-1-cyclohexyl-4-[(methylideneamino)methylidene]pyrrol-3-yl]cyclohexa-1,3-dien-1-yl]methyl]piperazin-1-yl]-2-azabicyclo[2.2.1]heptan-2-yl]pent-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESC=N/C=C1/C(C2=CC=C(CN3CCN(C4CC5CC4CN5CCCC#Cc4ccc5c(c4)n(C)c(=O)n5C4CCC(=O)NC4=O)CC3)CC2)=CN(C2CCCCC2)/C1=N/CNc1cc(F)cc(Cl)c1
InChIInChI=1S/C54H64ClFN10O3/c1-57-31-45-46(34-65(43-10-6-3-7-11-43)52(45)59-35-58-42-28-40(55)27-41(56)29-42)38-15-12-37(13-16-38)32-62-21-23-63(24-22-62)49-30-44-26-39(49)33-64(44)20-8-4-5-9-36-14-17-47-50(25-36)61(2)54(69)66(47)48-18-19-51(67)60-53(48)68/h12,14-15,17,25,27-29,31,34,39,43-44,48-49,58H,1,3-4,6-8,10-11,13,16,18-24,26,30,32-33,35H2,2H3,(H,60,67,68)/b45-31-,59-52+
InChIKeyLPZJNUZOVNOYNM-KPEKTKKSSA-N
MW955.62 g/mol
LogP7.55
Rot. Bonds13

About 3-[5-[5-[5-[4-[[4-[(4Z,5E)-5-[(3-chloro-5-fluoroanilino)methylimino]-1-cyclohexyl-4-[(methylideneamino)methylidene]pyrrol-3-yl]cyclohexa-1,3-dien-1-yl]methyl]piperazin-1-yl]-2-azabicyclo[2.2.1]heptan-2-yl]pent-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[5-[5-[5-[4-[[4-[(4Z,5E)-5-[(3-chloro-5-fluoroanilino)methylimino]-1-cyclohexyl-4-[(methylideneamino)methylidene]pyrrol-3-yl]cyclohexa-1,3-dien-1-yl]methyl]piperazin-1-yl]-2-azabicyclo[2.2.1]heptan-2-yl]pent-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 177212307) has the molecular formula C54H64ClFN10O3 and a molecular weight of 955.62 g/mol. Its IUPAC name is 3-[5-[5-[5-[4-[[4-[(4Z,5E)-5-[(3-chloro-5-fluoroanilino)methylimino]-1-cyclohexyl-4-[(methylideneamino)methylidene]pyrrol-3-yl]cyclohexa-1,3-dien-1-yl]methyl]piperazin-1-yl]-2-azabicyclo[2.2.1]heptan-2-yl]pent-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[5-[5-[4-[[4-[(4Z,5E)-5-[(3-chloro-5-fluoroanilino)methylimino]-1-cyclohexyl-4-[(methylideneamino)methylidene]pyrrol-3-yl]cyclohexa-1,3-dien-1-yl]methyl]piperazin-1-yl]-2-azabicyclo[2.2.1]heptan-2-yl]pent-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
PubChem CID177212307
Molecular FormulaC54H64ClFN10O3
Molecular Weight955.62 g/mol
Exact Mass954.48
IUPAC Name3-[5-[5-[5-[4-[[4-[(4Z,5E)-5-[(3-chloro-5-fluoroanilino)methylimino]-1-cyclohexyl-4-[(methylideneamino)methylidene]pyrrol-3-yl]cyclohexa-1,3-dien-1-yl]methyl]piperazin-1-yl]-2-azabicyclo[2.2.1]heptan-2-yl]pent-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESC=N/C=C1/C(C2=CC=C(CN3CCN(C4CC5CC4CN5CCCC#Cc4ccc5c(c4)n(C)c(=O)n5C4CCC(=O)NC4=O)CC3)CC2)=CN(C2CCCCC2)/C1=N/CNc1cc(F)cc(Cl)c1
InChIInChI=1S/C54H64ClFN10O3/c1-57-31-45-46(34-65(43-10-6-3-7-11-43)52(45)59-35-58-42-28-40(55)27-41(56)29-42)38-15-12-37(13-16-38)32-62-21-23-63(24-22-62)49-30-44-26-39(49)33-64(44)20-8-4-5-9-36-14-17-47-50(25-36)61(2)54(69)66(47)48-18-19-51(67)60-53(48)68/h12,14-15,17,25,27-29,31,34,39,43-44,48-49,58H,1,3-4,6-8,10-11,13,16,18-24,26,30,32-33,35H2,2H3,(H,60,67,68)/b45-31-,59-52+
InChIKeyLPZJNUZOVNOYNM-KPEKTKKSSA-N
XLogP7.55
TPSA122.81 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500955.62
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[5-[5-[5-[4-[[4-[(4Z,5E)-5-[(3-chloro-5-fluoroanilino)methylimino]-1-cyclohexyl-4-[(methylideneamino)methylidene]pyrrol-3-yl]cyclohexa-1,3-dien-1-yl]methyl]piperazin-1-yl]-2-azabicyclo[2.2.1]heptan-2-yl]pent-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[5-[3-[2-[4-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]piperidin-1-yl]ethoxy]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 177212149
3-[3-methyl-2-oxo-5-(6-oxohept-1-ynyl)benzimidazol-1-yl]piperidine-2,6-dione
CID 174173255
[1-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]but-3-ynyl]piperidin-4-yl]carbamic acid
CID 175982956
3-[5-(3-ethoxyprop-1-ynyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 175086997
tert-butyl N-[4-[5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]pent-4-ynylcarbamoyl]cyclohexyl]carbamate
CID 156860779
2-[(2R)-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynyl]morpholin-2-yl]acetonitrile
CID 138694430
2-[(2S)-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynyl]morpholin-2-yl]acetonitrile
CID 138694800
3-[5-[2-(1-cyclohexylpiperidin-4-yl)ethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;formaldehyde
CID 156860636
3-[5-[3-[(2S)-2-(2-aminoethyl)morpholin-4-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 138695283
CID 166753197
CID 166753197
3-[5-[2-[1-[(4-aminocyclohexyl)methyl]piperidin-4-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 166753157
CID 156860945
CID 156860945

Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-[5-[4-[[4-[(4Z,5E)-5-[(3-chloro-5-fluoroanilino)methylimino]-1-cyclohexyl-4-[(methylideneamino)methylidene]pyrrol-3-yl]cyclohexa-1,3-dien-1-yl]methyl]piperazin-1-yl]-2-azabicyclo[2.2.1]heptan-2-yl]pent-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[5-[5-[4-[[4-[(4Z,5E)-5-[(3-chloro-5-fluoroanilino)methylimino]-1-cyclohexyl-4-[(methylideneamino)methylidene]pyrrol-3-yl]cyclohexa-1,3-dien-1-yl]methyl]piperazin-1-yl]-2-azabicyclo[2.2.1]heptan-2-yl]pent-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 177212307) is 3-[5-[5-[5-[4-[[4-[(4Z,5E)-5-[(3-chloro-5-fluoroanilino)methylimino]-1-cyclohexyl-4-[(methylideneamino)methylidene]pyrrol-3-yl]cyclohexa-1,3-dien-1-yl]methyl]piperazin-1-yl]-2-azabicyclo[2.2.1]heptan-2-yl]pent-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[5-[5-[4-[[4-[(4Z,5E)-5-[(3-chloro-5-fluoroanilino)methylimino]-1-cyclohexyl-4-[(methylideneamino)methylidene]pyrrol-3-yl]cyclohexa-1,3-dien-1-yl]methyl]piperazin-1-yl]-2-azabicyclo[2.2.1]heptan-2-yl]pent-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[5-[5-[4-[[4-[(4Z,5E)-5-[(3-chloro-5-fluoroanilino)methylimino]-1-cyclohexyl-4-[(methylideneamino)methylidene]pyrrol-3-yl]cyclohexa-1,3-dien-1-yl]methyl]piperazin-1-yl]-2-azabicyclo[2.2.1]heptan-2-yl]pent-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is C=N/C=C1/C(C2=CC=C(CN3CCN(C4CC5CC4CN5CCCC#Cc4ccc5c(c4)n(C)c(=O)n5C4CCC(=O)NC4=O)CC3)CC2)=CN(C2CCCCC2)/C1=N/CNc1cc(F)cc(Cl)c1.
What is the InChIKey of 3-[5-[5-[5-[4-[[4-[(4Z,5E)-5-[(3-chloro-5-fluoroanilino)methylimino]-1-cyclohexyl-4-[(methylideneamino)methylidene]pyrrol-3-yl]cyclohexa-1,3-dien-1-yl]methyl]piperazin-1-yl]-2-azabicyclo[2.2.1]heptan-2-yl]pent-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The InChIKey is LPZJNUZOVNOYNM-KPEKTKKSSA-N. The full InChI is InChI=1S/C54H64ClFN10O3/c1-57-31-45-46(34-65(43-10-6-3-7-11-43)52(45)59-35-58-42-28-40(55)27-41(56)29-42)38-15-12-37(13-16-38)32-62-21-23-63(24-22-62)49-30-44-26-39(49)33-64(44)20-8-4-5-9-36-14-17-47-50(25-36)61(2)54(69)66(47)48-18-19-51(67)60-53(48)68/h12,14-15,17,25,27-29,31,34,39,43-44,48-49,58H,1,3-4,6-8,10-11,13,16,18-24,26,30,32-33,35H2,2H3,(H,60,67,68)/b45-31-,59-52+.
What are the key properties of 3-[5-[5-[5-[4-[[4-[(4Z,5E)-5-[(3-chloro-5-fluoroanilino)methylimino]-1-cyclohexyl-4-[(methylideneamino)methylidene]pyrrol-3-yl]cyclohexa-1,3-dien-1-yl]methyl]piperazin-1-yl]-2-azabicyclo[2.2.1]heptan-2-yl]pent-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
3-[5-[5-[5-[4-[[4-[(4Z,5E)-5-[(3-chloro-5-fluoroanilino)methylimino]-1-cyclohexyl-4-[(methylideneamino)methylidene]pyrrol-3-yl]cyclohexa-1,3-dien-1-yl]methyl]piperazin-1-yl]-2-azabicyclo[2.2.1]heptan-2-yl]pent-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 955.62 g/mol, XLogP of 7.55, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[5-[5-[4-[[4-[(4Z,5E)-5-[(3-chloro-5-fluoroanilino)methylimino]-1-cyclohexyl-4-[(methylideneamino)methylidene]pyrrol-3-yl]cyclohexa-1,3-dien-1-yl]methyl]piperazin-1-yl]-2-azabicyclo[2.2.1]heptan-2-yl]pent-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 177212307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).