ethyl 4-phenyl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylsulfonyl)piperidine-4-carboxylate

C29H29NO4S — CID 3051271

IUPACethyl 4-phenyl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylsulfonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(c2ccccc2)CCN(S(=O)(=O)C2c3ccccc3C=Cc3ccccc32)CC1
InChIInChI=1S/C29H29NO4S/c1-2-34-28(31)29(24-12-4-3-5-13-24)18-20-30(21-19-29)35(32,33)27-25-14-8-6-10-22(25)16-17-23-11-7-9-15-26(23)27/h3-17,27H,2,18-21H2,1H3
InChIKeySISXGQHTCACXHZ-UHFFFAOYSA-N
MW487.62 g/mol
LogP5.19
Rot. Bonds5

About ethyl 4-phenyl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylsulfonyl)piperidine-4-carboxylate

ethyl 4-phenyl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylsulfonyl)piperidine-4-carboxylate (PubChem CID 3051271) has the molecular formula C29H29NO4S and a molecular weight of 487.62 g/mol. Its IUPAC name is ethyl 4-phenyl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylsulfonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-phenyl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylsulfonyl)piperidine-4-carboxylate
PubChem CID3051271
Molecular FormulaC29H29NO4S
Molecular Weight487.62 g/mol
Exact Mass487.18
IUPAC Nameethyl 4-phenyl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylsulfonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(c2ccccc2)CCN(S(=O)(=O)C2c3ccccc3C=Cc3ccccc32)CC1
InChIInChI=1S/C29H29NO4S/c1-2-34-28(31)29(24-12-4-3-5-13-24)18-20-30(21-19-29)35(32,33)27-25-14-8-6-10-22(25)16-17-23-11-7-9-15-26(23)27/h3-17,27H,2,18-21H2,1H3
InChIKeySISXGQHTCACXHZ-UHFFFAOYSA-N
XLogP5.19
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.62
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-phenyl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylsulfonyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 4-phenyl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylsulfonyl)piperidine-4-carboxylate (CID 3051271) is ethyl 4-phenyl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylsulfonyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 4-phenyl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylsulfonyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 4-phenyl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylsulfonyl)piperidine-4-carboxylate is CCOC(=O)C1(c2ccccc2)CCN(S(=O)(=O)C2c3ccccc3C=Cc3ccccc32)CC1.
What is the InChIKey of ethyl 4-phenyl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylsulfonyl)piperidine-4-carboxylate?
The InChIKey is SISXGQHTCACXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO4S/c1-2-34-28(31)29(24-12-4-3-5-13-24)18-20-30(21-19-29)35(32,33)27-25-14-8-6-10-22(25)16-17-23-11-7-9-15-26(23)27/h3-17,27H,2,18-21H2,1H3.
What are the key properties of ethyl 4-phenyl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylsulfonyl)piperidine-4-carboxylate?
ethyl 4-phenyl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylsulfonyl)piperidine-4-carboxylate has a molecular weight of 487.62 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-phenyl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylsulfonyl)piperidine-4-carboxylate is sourced from PubChem (CID 3051271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).