ethyl 4-[[2-(4-methoxyphenyl)-3-oxo-1H-isoindole-4-carbonyl]amino]piperidine-1-carboxylate

C24H27N3O5 — CID 5307705

IUPACethyl 4-[[2-(4-methoxyphenyl)-3-oxo-1H-isoindole-4-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2cccc3c2C(=O)N(c2ccc(OC)cc2)C3)CC1
InChIInChI=1S/C24H27N3O5/c1-3-32-24(30)26-13-11-17(12-14-26)25-22(28)20-6-4-5-16-15-27(23(29)21(16)20)18-7-9-19(31-2)10-8-18/h4-10,17H,3,11-15H2,1-2H3,(H,25,28)
InChIKeyXINSMRKQRPCGCW-UHFFFAOYSA-N
MW437.50 g/mol
LogP3.21
Rot. Bonds5

About ethyl 4-[[2-(4-methoxyphenyl)-3-oxo-1H-isoindole-4-carbonyl]amino]piperidine-1-carboxylate

ethyl 4-[[2-(4-methoxyphenyl)-3-oxo-1H-isoindole-4-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 5307705) has the molecular formula C24H27N3O5 and a molecular weight of 437.50 g/mol. Its IUPAC name is ethyl 4-[[2-(4-methoxyphenyl)-3-oxo-1H-isoindole-4-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-(4-methoxyphenyl)-3-oxo-1H-isoindole-4-carbonyl]amino]piperidine-1-carboxylate
PubChem CID5307705
Molecular FormulaC24H27N3O5
Molecular Weight437.50 g/mol
Exact Mass437.20
IUPAC Nameethyl 4-[[2-(4-methoxyphenyl)-3-oxo-1H-isoindole-4-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2cccc3c2C(=O)N(c2ccc(OC)cc2)C3)CC1
InChIInChI=1S/C24H27N3O5/c1-3-32-24(30)26-13-11-17(12-14-26)25-22(28)20-6-4-5-16-15-27(23(29)21(16)20)18-7-9-19(31-2)10-8-18/h4-10,17H,3,11-15H2,1-2H3,(H,25,28)
InChIKeyXINSMRKQRPCGCW-UHFFFAOYSA-N
XLogP3.21
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(4-methoxyphenyl)-3-oxo-1H-isoindole-4-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-(4-methoxyphenyl)-3-oxo-1H-isoindole-4-carbonyl]amino]piperidine-1-carboxylate (CID 5307705) is ethyl 4-[[2-(4-methoxyphenyl)-3-oxo-1H-isoindole-4-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-(4-methoxyphenyl)-3-oxo-1H-isoindole-4-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-(4-methoxyphenyl)-3-oxo-1H-isoindole-4-carbonyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)c2cccc3c2C(=O)N(c2ccc(OC)cc2)C3)CC1.
What is the InChIKey of ethyl 4-[[2-(4-methoxyphenyl)-3-oxo-1H-isoindole-4-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is XINSMRKQRPCGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5/c1-3-32-24(30)26-13-11-17(12-14-26)25-22(28)20-6-4-5-16-15-27(23(29)21(16)20)18-7-9-19(31-2)10-8-18/h4-10,17H,3,11-15H2,1-2H3,(H,25,28).
What are the key properties of ethyl 4-[[2-(4-methoxyphenyl)-3-oxo-1H-isoindole-4-carbonyl]amino]piperidine-1-carboxylate?
ethyl 4-[[2-(4-methoxyphenyl)-3-oxo-1H-isoindole-4-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 437.50 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(4-methoxyphenyl)-3-oxo-1H-isoindole-4-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 5307705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).