2-cyclopropyl-4-[4-[4-[4-[[4-[3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-4-formyl-5-methoxyphenyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidin-1-yl]benzonitrile

C45H55N7O4 — CID 168992527

IUPAC2-cyclopropyl-4-[4-[4-[4-[[4-[3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-4-formyl-5-methoxyphenyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidin-1-yl]benzonitrile
SMILESCOc1cc(N2CCN(CC3CCN(c4ccc(C5CCN(c6ccc(C#N)c(C7CC7)c6)CC5)cc4)CC3)CC2)cc(CNC2CCC(=O)NC2=O)c1C=O
InChIInChI=1S/C45H55N7O4/c1-56-43-26-39(24-36(41(43)30-53)28-47-42-10-11-44(54)48-45(42)55)52-22-20-49(21-23-52)29-31-12-16-50(17-13-31)37-7-4-32(5-8-37)33-14-18-51(19-15-33)38-9-6-35(27-46)40(25-38)34-2-3-34/h4-9,24-26,30-31,33-34,42,47H,2-3,10-23,28-29H2,1H3,(H,48,54,55)
InChIKeyCPGXNDKWJORXAF-UHFFFAOYSA-N
MW757.98 g/mol
LogP5.57
Rot. Bonds12

About 2-cyclopropyl-4-[4-[4-[4-[[4-[3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-4-formyl-5-methoxyphenyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidin-1-yl]benzonitrile

2-cyclopropyl-4-[4-[4-[4-[[4-[3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-4-formyl-5-methoxyphenyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidin-1-yl]benzonitrile (PubChem CID 168992527) has the molecular formula C45H55N7O4 and a molecular weight of 757.98 g/mol. Its IUPAC name is 2-cyclopropyl-4-[4-[4-[4-[[4-[3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-4-formyl-5-methoxyphenyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-cyclopropyl-4-[4-[4-[4-[[4-[3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-4-formyl-5-methoxyphenyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidin-1-yl]benzonitrile
PubChem CID168992527
Molecular FormulaC45H55N7O4
Molecular Weight757.98 g/mol
Exact Mass757.43
IUPAC Name2-cyclopropyl-4-[4-[4-[4-[[4-[3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-4-formyl-5-methoxyphenyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidin-1-yl]benzonitrile
SMILESCOc1cc(N2CCN(CC3CCN(c4ccc(C5CCN(c6ccc(C#N)c(C7CC7)c6)CC5)cc4)CC3)CC2)cc(CNC2CCC(=O)NC2=O)c1C=O
InChIInChI=1S/C45H55N7O4/c1-56-43-26-39(24-36(41(43)30-53)28-47-42-10-11-44(54)48-45(42)55)52-22-20-49(21-23-52)29-31-12-16-50(17-13-31)37-7-4-32(5-8-37)33-14-18-51(19-15-33)38-9-6-35(27-46)40(25-38)34-2-3-34/h4-9,24-26,30-31,33-34,42,47H,2-3,10-23,28-29H2,1H3,(H,48,54,55)
InChIKeyCPGXNDKWJORXAF-UHFFFAOYSA-N
XLogP5.57
TPSA121.25 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.98
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-cyclopropyl-4-[4-[4-[4-[[4-[3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-4-formyl-5-methoxyphenyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidin-1-yl]benzonitrile with MolForge

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Related Compounds

2-cyclopropyl-4-[4-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-fluorophenyl]piperidin-1-yl]benzonitrile
CID 168992572
4-[4-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 170064889
2-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-6-methoxybenzaldehyde
CID 139483413
5-[4-[[1-[4-[[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyrimidine-2-carboxamide
CID 156533871
(3R)-3-[4-[1-[[1-[4-[(3R,4S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]-3-methoxyphenyl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione
CID 170728616
2-chloro-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)benzonitrile;N-(2,6-dioxopiperidin-3-yl)-2-formyl-4-[4-[[4-(4-formylphenyl)piperidin-1-yl]methyl]piperidin-1-yl]-N-methylbenzamide
CID 156709654
3-[4-[1-[[1-(4-nitrophenyl)piperidin-4-yl]methyl]piperidin-4-yl]phenoxy]piperidine-2,6-dione
CID 177363541
4-[[6-[4-[[1-[4-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-formyl-2-methoxy-4-pyridinyl]methylamino]-N-formylpentanamide
CID 170070669
4-[4-[4-[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]piperidin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 168992407
5-[4-[[1-[4-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide
CID 158884653
4-[4-[4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 168992554
2-chloro-4-[4-[[2-[4-[[4-[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]-1,4-diazepan-1-yl]methyl]piperidin-1-yl]-5-formyl-4-pyridinyl]methyl-methylamino]cyclohexyl]oxybenzonitrile
CID 155219439

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-[4-[4-[4-[[4-[3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-4-formyl-5-methoxyphenyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidin-1-yl]benzonitrile?
The IUPAC name of 2-cyclopropyl-4-[4-[4-[4-[[4-[3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-4-formyl-5-methoxyphenyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidin-1-yl]benzonitrile (CID 168992527) is 2-cyclopropyl-4-[4-[4-[4-[[4-[3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-4-formyl-5-methoxyphenyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidin-1-yl]benzonitrile.
What is the SMILES notation for 2-cyclopropyl-4-[4-[4-[4-[[4-[3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-4-formyl-5-methoxyphenyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidin-1-yl]benzonitrile?
The canonical SMILES for 2-cyclopropyl-4-[4-[4-[4-[[4-[3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-4-formyl-5-methoxyphenyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidin-1-yl]benzonitrile is COc1cc(N2CCN(CC3CCN(c4ccc(C5CCN(c6ccc(C#N)c(C7CC7)c6)CC5)cc4)CC3)CC2)cc(CNC2CCC(=O)NC2=O)c1C=O.
What is the InChIKey of 2-cyclopropyl-4-[4-[4-[4-[[4-[3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-4-formyl-5-methoxyphenyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidin-1-yl]benzonitrile?
The InChIKey is CPGXNDKWJORXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H55N7O4/c1-56-43-26-39(24-36(41(43)30-53)28-47-42-10-11-44(54)48-45(42)55)52-22-20-49(21-23-52)29-31-12-16-50(17-13-31)37-7-4-32(5-8-37)33-14-18-51(19-15-33)38-9-6-35(27-46)40(25-38)34-2-3-34/h4-9,24-26,30-31,33-34,42,47H,2-3,10-23,28-29H2,1H3,(H,48,54,55).
What are the key properties of 2-cyclopropyl-4-[4-[4-[4-[[4-[3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-4-formyl-5-methoxyphenyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidin-1-yl]benzonitrile?
2-cyclopropyl-4-[4-[4-[4-[[4-[3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-4-formyl-5-methoxyphenyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidin-1-yl]benzonitrile has a molecular weight of 757.98 g/mol, XLogP of 5.57, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-[4-[4-[4-[[4-[3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-4-formyl-5-methoxyphenyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidin-1-yl]benzonitrile is sourced from PubChem (CID 168992527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).