ethyl 1-(4-cyano-4-pyridin-2-ylcyclohexen-1-yl)-4-phenylpiperidine-4-carboxylate

C26H29N3O2 — CID 13094166

IUPACethyl 1-(4-cyano-4-pyridin-2-ylcyclohexen-1-yl)-4-phenylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(c2ccccc2)CCN(C2=CCC(C#N)(c3ccccn3)CC2)CC1
InChIInChI=1S/C26H29N3O2/c1-2-31-24(30)26(21-8-4-3-5-9-21)15-18-29(19-16-26)22-11-13-25(20-27,14-12-22)23-10-6-7-17-28-23/h3-11,17H,2,12-16,18-19H2,1H3
InChIKeyDRQFBSIQFHGQML-UHFFFAOYSA-N
MW415.54 g/mol
LogP4.51
Rot. Bonds5

About ethyl 1-(4-cyano-4-pyridin-2-ylcyclohexen-1-yl)-4-phenylpiperidine-4-carboxylate

ethyl 1-(4-cyano-4-pyridin-2-ylcyclohexen-1-yl)-4-phenylpiperidine-4-carboxylate (PubChem CID 13094166) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is ethyl 1-(4-cyano-4-pyridin-2-ylcyclohexen-1-yl)-4-phenylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-cyano-4-pyridin-2-ylcyclohexen-1-yl)-4-phenylpiperidine-4-carboxylate
PubChem CID13094166
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC Nameethyl 1-(4-cyano-4-pyridin-2-ylcyclohexen-1-yl)-4-phenylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(c2ccccc2)CCN(C2=CCC(C#N)(c3ccccn3)CC2)CC1
InChIInChI=1S/C26H29N3O2/c1-2-31-24(30)26(21-8-4-3-5-9-21)15-18-29(19-16-26)22-11-13-25(20-27,14-12-22)23-10-6-7-17-28-23/h3-11,17H,2,12-16,18-19H2,1H3
InChIKeyDRQFBSIQFHGQML-UHFFFAOYSA-N
XLogP4.51
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-cyano-4-pyridin-2-ylcyclohexen-1-yl)-4-phenylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-(4-cyano-4-pyridin-2-ylcyclohexen-1-yl)-4-phenylpiperidine-4-carboxylate (CID 13094166) is ethyl 1-(4-cyano-4-pyridin-2-ylcyclohexen-1-yl)-4-phenylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-cyano-4-pyridin-2-ylcyclohexen-1-yl)-4-phenylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(4-cyano-4-pyridin-2-ylcyclohexen-1-yl)-4-phenylpiperidine-4-carboxylate is CCOC(=O)C1(c2ccccc2)CCN(C2=CCC(C#N)(c3ccccn3)CC2)CC1.
What is the InChIKey of ethyl 1-(4-cyano-4-pyridin-2-ylcyclohexen-1-yl)-4-phenylpiperidine-4-carboxylate?
The InChIKey is DRQFBSIQFHGQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2/c1-2-31-24(30)26(21-8-4-3-5-9-21)15-18-29(19-16-26)22-11-13-25(20-27,14-12-22)23-10-6-7-17-28-23/h3-11,17H,2,12-16,18-19H2,1H3.
What are the key properties of ethyl 1-(4-cyano-4-pyridin-2-ylcyclohexen-1-yl)-4-phenylpiperidine-4-carboxylate?
ethyl 1-(4-cyano-4-pyridin-2-ylcyclohexen-1-yl)-4-phenylpiperidine-4-carboxylate has a molecular weight of 415.54 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-cyano-4-pyridin-2-ylcyclohexen-1-yl)-4-phenylpiperidine-4-carboxylate is sourced from PubChem (CID 13094166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).