3-[4-(6-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)piperidin-1-yl]-2,2-dimethylpropanoic acid

C26H31NO3 — CID 11632825

IUPAC3-[4-(6-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)piperidin-1-yl]-2,2-dimethylpropanoic acid
SMILESCOc1ccc2c(c1)CCc1ccccc1C2=C1CCN(CC(C)(C)C(=O)O)CC1
InChIInChI=1S/C26H31NO3/c1-26(2,25(28)29)17-27-14-12-19(13-15-27)24-22-7-5-4-6-18(22)8-9-20-16-21(30-3)10-11-23(20)24/h4-7,10-11,16H,8-9,12-15,17H2,1-3H3,(H,28,29)
InChIKeyHDNLQZWVAIWBQW-UHFFFAOYSA-N
MW405.54 g/mol
LogP4.80
Rot. Bonds4

About 3-[4-(6-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)piperidin-1-yl]-2,2-dimethylpropanoic acid

3-[4-(6-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)piperidin-1-yl]-2,2-dimethylpropanoic acid (PubChem CID 11632825) has the molecular formula C26H31NO3 and a molecular weight of 405.54 g/mol. Its IUPAC name is 3-[4-(6-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)piperidin-1-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[4-(6-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)piperidin-1-yl]-2,2-dimethylpropanoic acid
PubChem CID11632825
Molecular FormulaC26H31NO3
Molecular Weight405.54 g/mol
Exact Mass405.23
IUPAC Name3-[4-(6-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)piperidin-1-yl]-2,2-dimethylpropanoic acid
SMILESCOc1ccc2c(c1)CCc1ccccc1C2=C1CCN(CC(C)(C)C(=O)O)CC1
InChIInChI=1S/C26H31NO3/c1-26(2,25(28)29)17-27-14-12-19(13-15-27)24-22-7-5-4-6-18(22)8-9-20-16-21(30-3)10-11-23(20)24/h4-7,10-11,16H,8-9,12-15,17H2,1-3H3,(H,28,29)
InChIKeyHDNLQZWVAIWBQW-UHFFFAOYSA-N
XLogP4.80
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[4-(6-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)piperidin-1-yl]-2,2-dimethylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)piperidin-1-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[4-(6-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)piperidin-1-yl]-2,2-dimethylpropanoic acid (CID 11632825) is 3-[4-(6-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)piperidin-1-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[4-(6-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)piperidin-1-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[4-(6-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)piperidin-1-yl]-2,2-dimethylpropanoic acid is COc1ccc2c(c1)CCc1ccccc1C2=C1CCN(CC(C)(C)C(=O)O)CC1.
What is the InChIKey of 3-[4-(6-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)piperidin-1-yl]-2,2-dimethylpropanoic acid?
The InChIKey is HDNLQZWVAIWBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO3/c1-26(2,25(28)29)17-27-14-12-19(13-15-27)24-22-7-5-4-6-18(22)8-9-20-16-21(30-3)10-11-23(20)24/h4-7,10-11,16H,8-9,12-15,17H2,1-3H3,(H,28,29).
What are the key properties of 3-[4-(6-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)piperidin-1-yl]-2,2-dimethylpropanoic acid?
3-[4-(6-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)piperidin-1-yl]-2,2-dimethylpropanoic acid has a molecular weight of 405.54 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)piperidin-1-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 11632825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).