4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]piperazine-1-carboxylic acid

C25H32N2O2 — CID 67608931

IUPAC4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]piperazine-1-carboxylic acid
SMILESCC1(C)CCC(C)(C)c2cc(-c3cccc(N4CCN(C(=O)O)CC4)c3)ccc21
InChIInChI=1S/C25H32N2O2/c1-24(2)10-11-25(3,4)22-17-19(8-9-21(22)24)18-6-5-7-20(16-18)26-12-14-27(15-13-26)23(28)29/h5-9,16-17H,10-15H2,1-4H3,(H,28,29)
InChIKeyIUMPCCBDQDVPSX-UHFFFAOYSA-N
MW392.54 g/mol
LogP5.50
Rot. Bonds2

About 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]piperazine-1-carboxylic acid

4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]piperazine-1-carboxylic acid (PubChem CID 67608931) has the molecular formula C25H32N2O2 and a molecular weight of 392.54 g/mol. Its IUPAC name is 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]piperazine-1-carboxylic acid
PubChem CID67608931
Molecular FormulaC25H32N2O2
Molecular Weight392.54 g/mol
Exact Mass392.25
IUPAC Name4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]piperazine-1-carboxylic acid
SMILESCC1(C)CCC(C)(C)c2cc(-c3cccc(N4CCN(C(=O)O)CC4)c3)ccc21
InChIInChI=1S/C25H32N2O2/c1-24(2)10-11-25(3,4)22-17-19(8-9-21(22)24)18-6-5-7-20(16-18)26-12-14-27(15-13-26)23(28)29/h5-9,16-17H,10-15H2,1-4H3,(H,28,29)
InChIKeyIUMPCCBDQDVPSX-UHFFFAOYSA-N
XLogP5.50
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.54
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]piperazine-1-carboxylic acid (CID 67608931) is 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]piperazine-1-carboxylic acid is CC1(C)CCC(C)(C)c2cc(-c3cccc(N4CCN(C(=O)O)CC4)c3)ccc21.
What is the InChIKey of 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]piperazine-1-carboxylic acid?
The InChIKey is IUMPCCBDQDVPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O2/c1-24(2)10-11-25(3,4)22-17-19(8-9-21(22)24)18-6-5-7-20(16-18)26-12-14-27(15-13-26)23(28)29/h5-9,16-17H,10-15H2,1-4H3,(H,28,29).
What are the key properties of 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]piperazine-1-carboxylic acid?
4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]piperazine-1-carboxylic acid has a molecular weight of 392.54 g/mol, XLogP of 5.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 67608931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).