ethyl 4-[5-[(4-tert-butylbenzoyl)amino]-1-oxoisoquinolin-2-yl]piperidine-1-carboxylate

C28H33N3O4 — CID 24760960

IUPACethyl 4-[5-[(4-tert-butylbenzoyl)amino]-1-oxoisoquinolin-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(n2ccc3c(NC(=O)c4ccc(C(C)(C)C)cc4)cccc3c2=O)CC1
InChIInChI=1S/C28H33N3O4/c1-5-35-27(34)30-16-13-21(14-17-30)31-18-15-22-23(26(31)33)7-6-8-24(22)29-25(32)19-9-11-20(12-10-19)28(2,3)4/h6-12,15,18,21H,5,13-14,16-17H2,1-4H3,(H,29,32)
InChIKeyZKQAORQAOPLDBN-UHFFFAOYSA-N
MW475.59 g/mol
LogP5.34
Rot. Bonds4

About ethyl 4-[5-[(4-tert-butylbenzoyl)amino]-1-oxoisoquinolin-2-yl]piperidine-1-carboxylate

ethyl 4-[5-[(4-tert-butylbenzoyl)amino]-1-oxoisoquinolin-2-yl]piperidine-1-carboxylate (PubChem CID 24760960) has the molecular formula C28H33N3O4 and a molecular weight of 475.59 g/mol. Its IUPAC name is ethyl 4-[5-[(4-tert-butylbenzoyl)amino]-1-oxoisoquinolin-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-[(4-tert-butylbenzoyl)amino]-1-oxoisoquinolin-2-yl]piperidine-1-carboxylate
PubChem CID24760960
Molecular FormulaC28H33N3O4
Molecular Weight475.59 g/mol
Exact Mass475.25
IUPAC Nameethyl 4-[5-[(4-tert-butylbenzoyl)amino]-1-oxoisoquinolin-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(n2ccc3c(NC(=O)c4ccc(C(C)(C)C)cc4)cccc3c2=O)CC1
InChIInChI=1S/C28H33N3O4/c1-5-35-27(34)30-16-13-21(14-17-30)31-18-15-22-23(26(31)33)7-6-8-24(22)29-25(32)19-9-11-20(12-10-19)28(2,3)4/h6-12,15,18,21H,5,13-14,16-17H2,1-4H3,(H,29,32)
InChIKeyZKQAORQAOPLDBN-UHFFFAOYSA-N
XLogP5.34
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[5-[(4-tert-butylbenzoyl)amino]-1-oxoisoquinolin-2-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[5-[[2-(2,5-dimethylphenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]piperidine-1-carboxylate
CID 24760725
ethyl 4-[5-[[2-(4-chloro-3-methylphenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]piperidine-1-carboxylate
CID 24760004
ethyl 4-[4-(naphthalen-1-ylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate
CID 23881284
ethyl 4-[5-[(2-fluorophenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate
CID 46253372
ethyl 4-[[4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]benzoyl]amino]piperidine-1-carboxylate
CID 24644255
ethyl 4-[[2-(4-tert-butylanilino)-2-oxoethyl]amino]piperidine-1-carboxylate
CID 109003626
ethyl 4-[methyl(naphthalen-1-ylcarbamothioyl)amino]piperidine-1-carboxylate
CID 10571278
ethyl 4-(4-tert-butylbenzoyl)-1,4-diazepane-1-carboxylate
CID 110798584
ethyl 4-[[4-[(2-cyanobenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
CID 59656408
ethyl 4-benzamidopiperidine-1-carboxylate
CID 18120666
ethyl 4-[[5-[(2-ethylphenyl)carbamoyl]-2-pyridinyl]amino]piperidine-1-carboxylate
CID 109160203
ethyl 4-[[1-[3-[(4-tert-butylbenzoyl)amino]phenyl]propan-2-yl-propylamino]methyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 18352903

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(4-tert-butylbenzoyl)amino]-1-oxoisoquinolin-2-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[5-[(4-tert-butylbenzoyl)amino]-1-oxoisoquinolin-2-yl]piperidine-1-carboxylate (CID 24760960) is ethyl 4-[5-[(4-tert-butylbenzoyl)amino]-1-oxoisoquinolin-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-[(4-tert-butylbenzoyl)amino]-1-oxoisoquinolin-2-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-[(4-tert-butylbenzoyl)amino]-1-oxoisoquinolin-2-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(n2ccc3c(NC(=O)c4ccc(C(C)(C)C)cc4)cccc3c2=O)CC1.
What is the InChIKey of ethyl 4-[5-[(4-tert-butylbenzoyl)amino]-1-oxoisoquinolin-2-yl]piperidine-1-carboxylate?
The InChIKey is ZKQAORQAOPLDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O4/c1-5-35-27(34)30-16-13-21(14-17-30)31-18-15-22-23(26(31)33)7-6-8-24(22)29-25(32)19-9-11-20(12-10-19)28(2,3)4/h6-12,15,18,21H,5,13-14,16-17H2,1-4H3,(H,29,32).
What are the key properties of ethyl 4-[5-[(4-tert-butylbenzoyl)amino]-1-oxoisoquinolin-2-yl]piperidine-1-carboxylate?
ethyl 4-[5-[(4-tert-butylbenzoyl)amino]-1-oxoisoquinolin-2-yl]piperidine-1-carboxylate has a molecular weight of 475.59 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[(4-tert-butylbenzoyl)amino]-1-oxoisoquinolin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 24760960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).