(3R)-1-[(3Z)-3-(6-iodo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)propyl]piperidine-3-carboxylic acid

C24H26INO2 — CID 70151108

IUPAC(3R)-1-[(3Z)-3-(6-iodo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)propyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(CC/C=C2/c3ccccc3CCc3cc(I)ccc32)C1
InChIInChI=1S/C24H26INO2/c25-20-11-12-22-18(15-20)10-9-17-5-1-2-7-21(17)23(22)8-4-14-26-13-3-6-19(16-26)24(27)28/h1-2,5,7-8,11-12,15,19H,3-4,6,9-10,13-14,16H2,(H,27,28)/b23-8-/t19-/m1/s1
InChIKeyLLEAOIBDTOGVCP-JGOCKOBHSA-N
MW487.38 g/mol
LogP5.01
Rot. Bonds4

About (3R)-1-[(3Z)-3-(6-iodo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)propyl]piperidine-3-carboxylic acid

(3R)-1-[(3Z)-3-(6-iodo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)propyl]piperidine-3-carboxylic acid (PubChem CID 70151108) has the molecular formula C24H26INO2 and a molecular weight of 487.38 g/mol. Its IUPAC name is (3R)-1-[(3Z)-3-(6-iodo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)propyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[(3Z)-3-(6-iodo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)propyl]piperidine-3-carboxylic acid
PubChem CID70151108
Molecular FormulaC24H26INO2
Molecular Weight487.38 g/mol
Exact Mass487.10
IUPAC Name(3R)-1-[(3Z)-3-(6-iodo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)propyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(CC/C=C2/c3ccccc3CCc3cc(I)ccc32)C1
InChIInChI=1S/C24H26INO2/c25-20-11-12-22-18(15-20)10-9-17-5-1-2-7-21(17)23(22)8-4-14-26-13-3-6-19(16-26)24(27)28/h1-2,5,7-8,11-12,15,19H,3-4,6,9-10,13-14,16H2,(H,27,28)/b23-8-/t19-/m1/s1
InChIKeyLLEAOIBDTOGVCP-JGOCKOBHSA-N
XLogP5.01
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.38
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(3Z)-3-(6-iodo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)propyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[(3Z)-3-(6-iodo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)propyl]piperidine-3-carboxylic acid (CID 70151108) is (3R)-1-[(3Z)-3-(6-iodo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)propyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[(3Z)-3-(6-iodo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)propyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[(3Z)-3-(6-iodo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)propyl]piperidine-3-carboxylic acid is O=C(O)[C@@H]1CCCN(CC/C=C2/c3ccccc3CCc3cc(I)ccc32)C1.
What is the InChIKey of (3R)-1-[(3Z)-3-(6-iodo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)propyl]piperidine-3-carboxylic acid?
The InChIKey is LLEAOIBDTOGVCP-JGOCKOBHSA-N. The full InChI is InChI=1S/C24H26INO2/c25-20-11-12-22-18(15-20)10-9-17-5-1-2-7-21(17)23(22)8-4-14-26-13-3-6-19(16-26)24(27)28/h1-2,5,7-8,11-12,15,19H,3-4,6,9-10,13-14,16H2,(H,27,28)/b23-8-/t19-/m1/s1.
What are the key properties of (3R)-1-[(3Z)-3-(6-iodo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)propyl]piperidine-3-carboxylic acid?
(3R)-1-[(3Z)-3-(6-iodo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)propyl]piperidine-3-carboxylic acid has a molecular weight of 487.38 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(3Z)-3-(6-iodo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)propyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 70151108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).