ethyl 2-(4-cyanophenyl)-1,4-bis(4-methoxyphenyl)-3-oxopiperazine-2-carboxylate

C28H27N3O5 — CID 171061927

IUPACethyl 2-(4-cyanophenyl)-1,4-bis(4-methoxyphenyl)-3-oxopiperazine-2-carboxylate
SMILESCCOC(=O)C1(c2ccc(C#N)cc2)C(=O)N(c2ccc(OC)cc2)CCN1c1ccc(OC)cc1
InChIInChI=1S/C28H27N3O5/c1-4-36-27(33)28(21-7-5-20(19-29)6-8-21)26(32)30(22-9-13-24(34-2)14-10-22)17-18-31(28)23-11-15-25(35-3)16-12-23/h5-16H,4,17-18H2,1-3H3
InChIKeyKFSRNRDIRVKLJD-UHFFFAOYSA-N
MW485.54 g/mol
LogP3.89
Rot. Bonds7

About ethyl 2-(4-cyanophenyl)-1,4-bis(4-methoxyphenyl)-3-oxopiperazine-2-carboxylate

ethyl 2-(4-cyanophenyl)-1,4-bis(4-methoxyphenyl)-3-oxopiperazine-2-carboxylate (PubChem CID 171061927) has the molecular formula C28H27N3O5 and a molecular weight of 485.54 g/mol. Its IUPAC name is ethyl 2-(4-cyanophenyl)-1,4-bis(4-methoxyphenyl)-3-oxopiperazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-cyanophenyl)-1,4-bis(4-methoxyphenyl)-3-oxopiperazine-2-carboxylate
PubChem CID171061927
Molecular FormulaC28H27N3O5
Molecular Weight485.54 g/mol
Exact Mass485.20
IUPAC Nameethyl 2-(4-cyanophenyl)-1,4-bis(4-methoxyphenyl)-3-oxopiperazine-2-carboxylate
SMILESCCOC(=O)C1(c2ccc(C#N)cc2)C(=O)N(c2ccc(OC)cc2)CCN1c1ccc(OC)cc1
InChIInChI=1S/C28H27N3O5/c1-4-36-27(33)28(21-7-5-20(19-29)6-8-21)26(32)30(22-9-13-24(34-2)14-10-22)17-18-31(28)23-11-15-25(35-3)16-12-23/h5-16H,4,17-18H2,1-3H3
InChIKeyKFSRNRDIRVKLJD-UHFFFAOYSA-N
XLogP3.89
TPSA92.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-cyanophenyl)-1,4-bis(4-methoxyphenyl)-3-oxopiperazine-2-carboxylate?
The IUPAC name of ethyl 2-(4-cyanophenyl)-1,4-bis(4-methoxyphenyl)-3-oxopiperazine-2-carboxylate (CID 171061927) is ethyl 2-(4-cyanophenyl)-1,4-bis(4-methoxyphenyl)-3-oxopiperazine-2-carboxylate.
What is the SMILES notation for ethyl 2-(4-cyanophenyl)-1,4-bis(4-methoxyphenyl)-3-oxopiperazine-2-carboxylate?
The canonical SMILES for ethyl 2-(4-cyanophenyl)-1,4-bis(4-methoxyphenyl)-3-oxopiperazine-2-carboxylate is CCOC(=O)C1(c2ccc(C#N)cc2)C(=O)N(c2ccc(OC)cc2)CCN1c1ccc(OC)cc1.
What is the InChIKey of ethyl 2-(4-cyanophenyl)-1,4-bis(4-methoxyphenyl)-3-oxopiperazine-2-carboxylate?
The InChIKey is KFSRNRDIRVKLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O5/c1-4-36-27(33)28(21-7-5-20(19-29)6-8-21)26(32)30(22-9-13-24(34-2)14-10-22)17-18-31(28)23-11-15-25(35-3)16-12-23/h5-16H,4,17-18H2,1-3H3.
What are the key properties of ethyl 2-(4-cyanophenyl)-1,4-bis(4-methoxyphenyl)-3-oxopiperazine-2-carboxylate?
ethyl 2-(4-cyanophenyl)-1,4-bis(4-methoxyphenyl)-3-oxopiperazine-2-carboxylate has a molecular weight of 485.54 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-cyanophenyl)-1,4-bis(4-methoxyphenyl)-3-oxopiperazine-2-carboxylate is sourced from PubChem (CID 171061927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).