ethyl 4-[5-[[2-(4-chloro-3-methylphenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]piperidine-1-carboxylate

C26H28ClN3O4 — CID 24760004

IUPACethyl 4-[5-[[2-(4-chloro-3-methylphenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(n2ccc3c(NC(=O)Cc4ccc(Cl)c(C)c4)cccc3c2=O)CC1
InChIInChI=1S/C26H28ClN3O4/c1-3-34-26(33)29-12-9-19(10-13-29)30-14-11-20-21(25(30)32)5-4-6-23(20)28-24(31)16-18-7-8-22(27)17(2)15-18/h4-8,11,14-15,19H,3,9-10,12-13,16H2,1-2H3,(H,28,31)
InChIKeyKDDIEEQYBFUKIS-UHFFFAOYSA-N
MW481.98 g/mol
LogP4.94
Rot. Bonds5

About ethyl 4-[5-[[2-(4-chloro-3-methylphenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]piperidine-1-carboxylate

ethyl 4-[5-[[2-(4-chloro-3-methylphenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]piperidine-1-carboxylate (PubChem CID 24760004) has the molecular formula C26H28ClN3O4 and a molecular weight of 481.98 g/mol. Its IUPAC name is ethyl 4-[5-[[2-(4-chloro-3-methylphenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-[[2-(4-chloro-3-methylphenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]piperidine-1-carboxylate
PubChem CID24760004
Molecular FormulaC26H28ClN3O4
Molecular Weight481.98 g/mol
Exact Mass481.18
IUPAC Nameethyl 4-[5-[[2-(4-chloro-3-methylphenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(n2ccc3c(NC(=O)Cc4ccc(Cl)c(C)c4)cccc3c2=O)CC1
InChIInChI=1S/C26H28ClN3O4/c1-3-34-26(33)29-12-9-19(10-13-29)30-14-11-20-21(25(30)32)5-4-6-23(20)28-24(31)16-18-7-8-22(27)17(2)15-18/h4-8,11,14-15,19H,3,9-10,12-13,16H2,1-2H3,(H,28,31)
InChIKeyKDDIEEQYBFUKIS-UHFFFAOYSA-N
XLogP4.94
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.98
LogP ≤ 54.94
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-(4-chloro-3-methylphenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[5-[[2-(4-chloro-3-methylphenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]piperidine-1-carboxylate (CID 24760004) is ethyl 4-[5-[[2-(4-chloro-3-methylphenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-[[2-(4-chloro-3-methylphenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-[[2-(4-chloro-3-methylphenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(n2ccc3c(NC(=O)Cc4ccc(Cl)c(C)c4)cccc3c2=O)CC1.
What is the InChIKey of ethyl 4-[5-[[2-(4-chloro-3-methylphenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]piperidine-1-carboxylate?
The InChIKey is KDDIEEQYBFUKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O4/c1-3-34-26(33)29-12-9-19(10-13-29)30-14-11-20-21(25(30)32)5-4-6-23(20)28-24(31)16-18-7-8-22(27)17(2)15-18/h4-8,11,14-15,19H,3,9-10,12-13,16H2,1-2H3,(H,28,31).
What are the key properties of ethyl 4-[5-[[2-(4-chloro-3-methylphenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]piperidine-1-carboxylate?
ethyl 4-[5-[[2-(4-chloro-3-methylphenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]piperidine-1-carboxylate has a molecular weight of 481.98 g/mol, XLogP of 4.94, 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-(4-chloro-3-methylphenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 24760004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).