ethyl 4-[5-[[2-(2,5-dimethylphenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]piperidine-1-carboxylate

C27H31N3O4 — CID 24760725

IUPACethyl 4-[5-[[2-(2,5-dimethylphenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(n2ccc3c(NC(=O)Cc4cc(C)ccc4C)cccc3c2=O)CC1
InChIInChI=1S/C27H31N3O4/c1-4-34-27(33)29-13-10-21(11-14-29)30-15-12-22-23(26(30)32)6-5-7-24(22)28-25(31)17-20-16-18(2)8-9-19(20)3/h5-9,12,15-16,21H,4,10-11,13-14,17H2,1-3H3,(H,28,31)
InChIKeyUFYQASQDPPLQJO-UHFFFAOYSA-N
MW461.56 g/mol
LogP4.59
Rot. Bonds5

About ethyl 4-[5-[[2-(2,5-dimethylphenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]piperidine-1-carboxylate

ethyl 4-[5-[[2-(2,5-dimethylphenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]piperidine-1-carboxylate (PubChem CID 24760725) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is ethyl 4-[5-[[2-(2,5-dimethylphenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-[[2-(2,5-dimethylphenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]piperidine-1-carboxylate
PubChem CID24760725
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Nameethyl 4-[5-[[2-(2,5-dimethylphenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(n2ccc3c(NC(=O)Cc4cc(C)ccc4C)cccc3c2=O)CC1
InChIInChI=1S/C27H31N3O4/c1-4-34-27(33)29-13-10-21(11-14-29)30-15-12-22-23(26(30)32)6-5-7-24(22)28-25(31)17-20-16-18(2)8-9-19(20)3/h5-9,12,15-16,21H,4,10-11,13-14,17H2,1-3H3,(H,28,31)
InChIKeyUFYQASQDPPLQJO-UHFFFAOYSA-N
XLogP4.59
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[[2-(2,5-dimethylphenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[5-[[2-(2,5-dimethylphenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]piperidine-1-carboxylate (CID 24760725) is ethyl 4-[5-[[2-(2,5-dimethylphenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-[[2-(2,5-dimethylphenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-[[2-(2,5-dimethylphenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(n2ccc3c(NC(=O)Cc4cc(C)ccc4C)cccc3c2=O)CC1.
What is the InChIKey of ethyl 4-[5-[[2-(2,5-dimethylphenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]piperidine-1-carboxylate?
The InChIKey is UFYQASQDPPLQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-4-34-27(33)29-13-10-21(11-14-29)30-15-12-22-23(26(30)32)6-5-7-24(22)28-25(31)17-20-16-18(2)8-9-19(20)3/h5-9,12,15-16,21H,4,10-11,13-14,17H2,1-3H3,(H,28,31).
What are the key properties of ethyl 4-[5-[[2-(2,5-dimethylphenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]piperidine-1-carboxylate?
ethyl 4-[5-[[2-(2,5-dimethylphenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]piperidine-1-carboxylate has a molecular weight of 461.56 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[[2-(2,5-dimethylphenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 24760725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).