ethyl 2-[[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]methyl]pyridine-4-carboxylate

C29H28N2O2 — CID 89476003

IUPACethyl 2-[[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]methyl]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(CN2CCC(=C3c4ccccc4C=Cc4ccccc43)CC2)c1
InChIInChI=1S/C29H28N2O2/c1-2-33-29(32)24-13-16-30-25(19-24)20-31-17-14-23(15-18-31)28-26-9-5-3-7-21(26)11-12-22-8-4-6-10-27(22)28/h3-13,16,19H,2,14-15,17-18,20H2,1H3
InChIKeyUJLDUBFTFNZWLC-UHFFFAOYSA-N
MW436.56 g/mol
LogP5.84
Rot. Bonds4

About ethyl 2-[[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]methyl]pyridine-4-carboxylate

ethyl 2-[[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]methyl]pyridine-4-carboxylate (PubChem CID 89476003) has the molecular formula C29H28N2O2 and a molecular weight of 436.56 g/mol. Its IUPAC name is ethyl 2-[[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]methyl]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]methyl]pyridine-4-carboxylate
PubChem CID89476003
Molecular FormulaC29H28N2O2
Molecular Weight436.56 g/mol
Exact Mass436.22
IUPAC Nameethyl 2-[[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]methyl]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(CN2CCC(=C3c4ccccc4C=Cc4ccccc43)CC2)c1
InChIInChI=1S/C29H28N2O2/c1-2-33-29(32)24-13-16-30-25(19-24)20-31-17-14-23(15-18-31)28-26-9-5-3-7-21(26)11-12-22-8-4-6-10-27(22)28/h3-13,16,19H,2,14-15,17-18,20H2,1H3
InChIKeyUJLDUBFTFNZWLC-UHFFFAOYSA-N
XLogP5.84
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]methyl]pyridine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]methyl]pyridine-4-carboxylate?
The IUPAC name of ethyl 2-[[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]methyl]pyridine-4-carboxylate (CID 89476003) is ethyl 2-[[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]methyl]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-[[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]methyl]pyridine-4-carboxylate?
The canonical SMILES for ethyl 2-[[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]methyl]pyridine-4-carboxylate is CCOC(=O)c1ccnc(CN2CCC(=C3c4ccccc4C=Cc4ccccc43)CC2)c1.
What is the InChIKey of ethyl 2-[[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]methyl]pyridine-4-carboxylate?
The InChIKey is UJLDUBFTFNZWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O2/c1-2-33-29(32)24-13-16-30-25(19-24)20-31-17-14-23(15-18-31)28-26-9-5-3-7-21(26)11-12-22-8-4-6-10-27(22)28/h3-13,16,19H,2,14-15,17-18,20H2,1H3.
What are the key properties of ethyl 2-[[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]methyl]pyridine-4-carboxylate?
ethyl 2-[[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]methyl]pyridine-4-carboxylate has a molecular weight of 436.56 g/mol, XLogP of 5.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]methyl]pyridine-4-carboxylate is sourced from PubChem (CID 89476003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).