N-[4-[2-[3-(cyclohexylamino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridin-2-yl]ethyl]phenyl]-8-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]octanamide

C48H55N7O6 — CID 167660724

IUPACN-[4-[2-[3-(cyclohexylamino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridin-2-yl]ethyl]phenyl]-8-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]octanamide
SMILESCc1noc(C)c1-c1ccn2c(NC3CCCCC3)c(CCc3ccc(NC(=O)CCCCCCCNc4cccc5c4C(=O)N(C4CCC(=O)CC4=O)C5=O)cc3)nc2c1
InChIInChI=1S/C48H55N7O6/c1-30-44(31(2)61-53-30)33-25-27-54-42(28-33)52-39(46(54)51-34-12-7-6-8-13-34)23-19-32-17-20-35(21-18-32)50-43(58)16-9-4-3-5-10-26-49-38-15-11-14-37-45(38)48(60)55(47(37)59)40-24-22-36(56)29-41(40)57/h11,14-15,17-18,20-21,25,27-28,34,40,49,51H,3-10,12-13,16,19,22-24,26,29H2,1-2H3,(H,50,58)
InChIKeyPSAPRRWYFBOXMG-UHFFFAOYSA-N
MW826.01 g/mol
LogP8.81
Rot. Bonds17

About N-[4-[2-[3-(cyclohexylamino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridin-2-yl]ethyl]phenyl]-8-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]octanamide

N-[4-[2-[3-(cyclohexylamino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridin-2-yl]ethyl]phenyl]-8-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]octanamide (PubChem CID 167660724) has the molecular formula C48H55N7O6 and a molecular weight of 826.01 g/mol. Its IUPAC name is N-[4-[2-[3-(cyclohexylamino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridin-2-yl]ethyl]phenyl]-8-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]octanamide.

Molecular Properties

Compound NameN-[4-[2-[3-(cyclohexylamino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridin-2-yl]ethyl]phenyl]-8-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]octanamide
PubChem CID167660724
Molecular FormulaC48H55N7O6
Molecular Weight826.01 g/mol
Exact Mass825.42
IUPAC NameN-[4-[2-[3-(cyclohexylamino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridin-2-yl]ethyl]phenyl]-8-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]octanamide
SMILESCc1noc(C)c1-c1ccn2c(NC3CCCCC3)c(CCc3ccc(NC(=O)CCCCCCCNc4cccc5c4C(=O)N(C4CCC(=O)CC4=O)C5=O)cc3)nc2c1
InChIInChI=1S/C48H55N7O6/c1-30-44(31(2)61-53-30)33-25-27-54-42(28-33)52-39(46(54)51-34-12-7-6-8-13-34)23-19-32-17-20-35(21-18-32)50-43(58)16-9-4-3-5-10-26-49-38-15-11-14-37-45(38)48(60)55(47(37)59)40-24-22-36(56)29-41(40)57/h11,14-15,17-18,20-21,25,27-28,34,40,49,51H,3-10,12-13,16,19,22-24,26,29H2,1-2H3,(H,50,58)
InChIKeyPSAPRRWYFBOXMG-UHFFFAOYSA-N
XLogP8.81
TPSA168.01 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500826.01
LogP ≤ 58.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[4-[2-[3-(cyclohexylamino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridin-2-yl]ethyl]phenyl]-8-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]octanamide with MolForge

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Related Compounds

N-[4-[2-[3-(cyclohexylamino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridin-2-yl]ethyl]phenyl]-3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propanamide
CID 164835729
4-[[9-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylpropyl)benzimidazol-2-yl]ethyl]phenyl]-8-oxononyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167565596
7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(2-morpholin-4-ylethyl)-2-(2-phenylethyl)imidazo[1,2-a]pyridin-3-amine
CID 146589043
11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[(3,4,5-trimethylphenyl)methyl]undecanamide
CID 167088482
N-[[3-(dimethylamino)phenyl]-(8-hydroxy-5-methylquinolin-7-yl)methyl]-6-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]hexanamide
CID 175670543
tert-butyl 3-[4-[[10-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]-10-oxodecanoyl]amino]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate
CID 172751941
tert-butyl N-[6-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoylamino]hexyl]carbamate
CID 163320884
7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-methylphenyl)ethyl]-N-[(1R)-1-phenylethyl]imidazo[1,2-a]pyridin-3-amine
CID 157176427
5-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoylamino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
CID 171503041
N-[3-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-3-oxopropyl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanamide
CID 155281243
10-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[(1R,3R)-3-[(5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]decanamide
CID 156899077
4-[7-(cyclohexylamino)heptylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 156788817

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[3-(cyclohexylamino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridin-2-yl]ethyl]phenyl]-8-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]octanamide?
The IUPAC name of N-[4-[2-[3-(cyclohexylamino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridin-2-yl]ethyl]phenyl]-8-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]octanamide (CID 167660724) is N-[4-[2-[3-(cyclohexylamino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridin-2-yl]ethyl]phenyl]-8-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]octanamide.
What is the SMILES notation for N-[4-[2-[3-(cyclohexylamino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridin-2-yl]ethyl]phenyl]-8-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]octanamide?
The canonical SMILES for N-[4-[2-[3-(cyclohexylamino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridin-2-yl]ethyl]phenyl]-8-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]octanamide is Cc1noc(C)c1-c1ccn2c(NC3CCCCC3)c(CCc3ccc(NC(=O)CCCCCCCNc4cccc5c4C(=O)N(C4CCC(=O)CC4=O)C5=O)cc3)nc2c1.
What is the InChIKey of N-[4-[2-[3-(cyclohexylamino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridin-2-yl]ethyl]phenyl]-8-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]octanamide?
The InChIKey is PSAPRRWYFBOXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H55N7O6/c1-30-44(31(2)61-53-30)33-25-27-54-42(28-33)52-39(46(54)51-34-12-7-6-8-13-34)23-19-32-17-20-35(21-18-32)50-43(58)16-9-4-3-5-10-26-49-38-15-11-14-37-45(38)48(60)55(47(37)59)40-24-22-36(56)29-41(40)57/h11,14-15,17-18,20-21,25,27-28,34,40,49,51H,3-10,12-13,16,19,22-24,26,29H2,1-2H3,(H,50,58).
What are the key properties of N-[4-[2-[3-(cyclohexylamino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridin-2-yl]ethyl]phenyl]-8-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]octanamide?
N-[4-[2-[3-(cyclohexylamino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridin-2-yl]ethyl]phenyl]-8-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]octanamide has a molecular weight of 826.01 g/mol, XLogP of 8.81, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[3-(cyclohexylamino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridin-2-yl]ethyl]phenyl]-8-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]octanamide is sourced from PubChem (CID 167660724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).