ethyl 4-[3-oxo-4-[(4-propan-2-ylphenyl)carbamoyl]-1H-isoindol-2-yl]piperidine-1-carboxylate

C26H31N3O4 — CID 46253927

IUPACethyl 4-[3-oxo-4-[(4-propan-2-ylphenyl)carbamoyl]-1H-isoindol-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2Cc3cccc(C(=O)Nc4ccc(C(C)C)cc4)c3C2=O)CC1
InChIInChI=1S/C26H31N3O4/c1-4-33-26(32)28-14-12-21(13-15-28)29-16-19-6-5-7-22(23(19)25(29)31)24(30)27-20-10-8-18(9-11-20)17(2)3/h5-11,17,21H,4,12-16H2,1-3H3,(H,27,30)
InChIKeyFGBUMXJTGBPKHU-UHFFFAOYSA-N
MW449.55 g/mol
LogP4.64
Rot. Bonds5

About ethyl 4-[3-oxo-4-[(4-propan-2-ylphenyl)carbamoyl]-1H-isoindol-2-yl]piperidine-1-carboxylate

ethyl 4-[3-oxo-4-[(4-propan-2-ylphenyl)carbamoyl]-1H-isoindol-2-yl]piperidine-1-carboxylate (PubChem CID 46253927) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is ethyl 4-[3-oxo-4-[(4-propan-2-ylphenyl)carbamoyl]-1H-isoindol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-oxo-4-[(4-propan-2-ylphenyl)carbamoyl]-1H-isoindol-2-yl]piperidine-1-carboxylate
PubChem CID46253927
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Nameethyl 4-[3-oxo-4-[(4-propan-2-ylphenyl)carbamoyl]-1H-isoindol-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2Cc3cccc(C(=O)Nc4ccc(C(C)C)cc4)c3C2=O)CC1
InChIInChI=1S/C26H31N3O4/c1-4-33-26(32)28-14-12-21(13-15-28)29-16-19-6-5-7-22(23(19)25(29)31)24(30)27-20-10-8-18(9-11-20)17(2)3/h5-11,17,21H,4,12-16H2,1-3H3,(H,27,30)
InChIKeyFGBUMXJTGBPKHU-UHFFFAOYSA-N
XLogP4.64
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[3-oxo-4-[(4-propan-2-ylphenyl)carbamoyl]-1H-isoindol-2-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[(4-propan-2-ylphenyl)carbamoyl]piperidine-1-carboxylate
CID 26288905
ethyl (3R)-3-[(2-cyclohexyl-3-oxo-1H-isoindole-4-carbonyl)amino]-3-(4-ethoxy-3-methoxyphenyl)propanoate
CID 92661389
ethyl 4-[[2-(4-propan-2-ylphenyl)acetyl]amino]piperidine-1-carboxylate
CID 110766816
ethyl 4-[5-[(4-propan-2-ylphenyl)carbamoyl]pyrazin-2-yl]piperazine-1-carboxylate
CID 109286341
ethyl 4-[4-hydroxy-5-oxo-3-[(4-phenylcyclohexyl)carbamoyl]-2H-pyrrol-1-yl]piperidine-1-carboxylate
CID 90332286
2-cyclohexyl-3-oxo-1H-isoindole-4-carboxylic acid
CID 783733
N,2-bis(4-methoxyphenyl)-3-oxo-1H-isoindole-4-carboxamide
CID 46255708
ethyl 4-(9-methoxy-3-oxo-5H-1,4-benzoxazepin-4-yl)piperidine-1-carboxylate
CID 71793846
3-hydroxy-2-methyl-N-(4-propan-2-ylphenyl)benzamide
CID 82787554
ethyl 4-[[2-(4-propan-2-ylphenoxy)acetyl]amino]piperidine-1-carboxylate
CID 32964517
ethyl 4-[4-[(4-fluorophenyl)carbamoyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
CID 113185240
ethyl 1-[(4-propan-2-ylphenyl)carbamoyl]piperidine-3-carboxylate
CID 42695560

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-oxo-4-[(4-propan-2-ylphenyl)carbamoyl]-1H-isoindol-2-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[3-oxo-4-[(4-propan-2-ylphenyl)carbamoyl]-1H-isoindol-2-yl]piperidine-1-carboxylate (CID 46253927) is ethyl 4-[3-oxo-4-[(4-propan-2-ylphenyl)carbamoyl]-1H-isoindol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-oxo-4-[(4-propan-2-ylphenyl)carbamoyl]-1H-isoindol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-oxo-4-[(4-propan-2-ylphenyl)carbamoyl]-1H-isoindol-2-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2Cc3cccc(C(=O)Nc4ccc(C(C)C)cc4)c3C2=O)CC1.
What is the InChIKey of ethyl 4-[3-oxo-4-[(4-propan-2-ylphenyl)carbamoyl]-1H-isoindol-2-yl]piperidine-1-carboxylate?
The InChIKey is FGBUMXJTGBPKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-4-33-26(32)28-14-12-21(13-15-28)29-16-19-6-5-7-22(23(19)25(29)31)24(30)27-20-10-8-18(9-11-20)17(2)3/h5-11,17,21H,4,12-16H2,1-3H3,(H,27,30).
What are the key properties of ethyl 4-[3-oxo-4-[(4-propan-2-ylphenyl)carbamoyl]-1H-isoindol-2-yl]piperidine-1-carboxylate?
ethyl 4-[3-oxo-4-[(4-propan-2-ylphenyl)carbamoyl]-1H-isoindol-2-yl]piperidine-1-carboxylate has a molecular weight of 449.55 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-oxo-4-[(4-propan-2-ylphenyl)carbamoyl]-1H-isoindol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 46253927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).