1-[2-[(9-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)oxy]ethyl]piperidine-3-carboxylic acid

C24H29NO3 — CID 67730578

IUPAC1-[2-[(9-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)oxy]ethyl]piperidine-3-carboxylic acid
SMILESCC1Cc2ccccc2C(OCCN2CCCC(C(=O)O)C2)c2ccccc21
InChIInChI=1S/C24H29NO3/c1-17-15-18-7-2-3-10-21(18)23(22-11-5-4-9-20(17)22)28-14-13-25-12-6-8-19(16-25)24(26)27/h2-5,7,9-11,17,19,23H,6,8,12-16H2,1H3,(H,26,27)
InChIKeyMWXQCPOAGWTIHL-UHFFFAOYSA-N
MW379.50 g/mol
LogP4.25
Rot. Bonds5

About 1-[2-[(9-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)oxy]ethyl]piperidine-3-carboxylic acid

1-[2-[(9-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)oxy]ethyl]piperidine-3-carboxylic acid (PubChem CID 67730578) has the molecular formula C24H29NO3 and a molecular weight of 379.50 g/mol. Its IUPAC name is 1-[2-[(9-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)oxy]ethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(9-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)oxy]ethyl]piperidine-3-carboxylic acid
PubChem CID67730578
Molecular FormulaC24H29NO3
Molecular Weight379.50 g/mol
Exact Mass379.21
IUPAC Name1-[2-[(9-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)oxy]ethyl]piperidine-3-carboxylic acid
SMILESCC1Cc2ccccc2C(OCCN2CCCC(C(=O)O)C2)c2ccccc21
InChIInChI=1S/C24H29NO3/c1-17-15-18-7-2-3-10-21(18)23(22-11-5-4-9-20(17)22)28-14-13-25-12-6-8-19(16-25)24(26)27/h2-5,7,9-11,17,19,23H,6,8,12-16H2,1H3,(H,26,27)
InChIKeyMWXQCPOAGWTIHL-UHFFFAOYSA-N
XLogP4.25
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(9-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)oxy]ethyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-[(9-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)oxy]ethyl]piperidine-3-carboxylic acid (CID 67730578) is 1-[2-[(9-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)oxy]ethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[(9-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)oxy]ethyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[(9-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)oxy]ethyl]piperidine-3-carboxylic acid is CC1Cc2ccccc2C(OCCN2CCCC(C(=O)O)C2)c2ccccc21.
What is the InChIKey of 1-[2-[(9-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)oxy]ethyl]piperidine-3-carboxylic acid?
The InChIKey is MWXQCPOAGWTIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO3/c1-17-15-18-7-2-3-10-21(18)23(22-11-5-4-9-20(17)22)28-14-13-25-12-6-8-19(16-25)24(26)27/h2-5,7,9-11,17,19,23H,6,8,12-16H2,1H3,(H,26,27).
What are the key properties of 1-[2-[(9-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)oxy]ethyl]piperidine-3-carboxylic acid?
1-[2-[(9-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)oxy]ethyl]piperidine-3-carboxylic acid has a molecular weight of 379.50 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(9-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)oxy]ethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 67730578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).