4-[(3-bromo-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]piperidine-1-carboxylic acid

C24H23BrN2O4 — CID 118658648

IUPAC4-[(3-bromo-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]piperidine-1-carboxylic acid
SMILESCC1(C)c2cc(OC3CCN(C(=O)O)CC3)ccc2C(=O)c2c1[nH]c1cc(Br)ccc21
InChIInChI=1S/C24H23BrN2O4/c1-24(2)18-12-15(31-14-7-9-27(10-8-14)23(29)30)4-6-16(18)21(28)20-17-5-3-13(25)11-19(17)26-22(20)24/h3-6,11-12,14,26H,7-10H2,1-2H3,(H,29,30)
InChIKeyXHKXPZMRIVWUKD-UHFFFAOYSA-N
MW483.36 g/mol
LogP5.32
Rot. Bonds2

About 4-[(3-bromo-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]piperidine-1-carboxylic acid

4-[(3-bromo-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]piperidine-1-carboxylic acid (PubChem CID 118658648) has the molecular formula C24H23BrN2O4 and a molecular weight of 483.36 g/mol. Its IUPAC name is 4-[(3-bromo-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3-bromo-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]piperidine-1-carboxylic acid
PubChem CID118658648
Molecular FormulaC24H23BrN2O4
Molecular Weight483.36 g/mol
Exact Mass482.08
IUPAC Name4-[(3-bromo-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]piperidine-1-carboxylic acid
SMILESCC1(C)c2cc(OC3CCN(C(=O)O)CC3)ccc2C(=O)c2c1[nH]c1cc(Br)ccc21
InChIInChI=1S/C24H23BrN2O4/c1-24(2)18-12-15(31-14-7-9-27(10-8-14)23(29)30)4-6-16(18)21(28)20-17-5-3-13(25)11-19(17)26-22(20)24/h3-6,11-12,14,26H,7-10H2,1-2H3,(H,29,30)
InChIKeyXHKXPZMRIVWUKD-UHFFFAOYSA-N
XLogP5.32
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.36
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]piperidine-1-carboxylic acid?
The IUPAC name of 4-[(3-bromo-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]piperidine-1-carboxylic acid (CID 118658648) is 4-[(3-bromo-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[(3-bromo-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[(3-bromo-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]piperidine-1-carboxylic acid is CC1(C)c2cc(OC3CCN(C(=O)O)CC3)ccc2C(=O)c2c1[nH]c1cc(Br)ccc21.
What is the InChIKey of 4-[(3-bromo-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]piperidine-1-carboxylic acid?
The InChIKey is XHKXPZMRIVWUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN2O4/c1-24(2)18-12-15(31-14-7-9-27(10-8-14)23(29)30)4-6-16(18)21(28)20-17-5-3-13(25)11-19(17)26-22(20)24/h3-6,11-12,14,26H,7-10H2,1-2H3,(H,29,30).
What are the key properties of 4-[(3-bromo-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]piperidine-1-carboxylic acid?
4-[(3-bromo-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]piperidine-1-carboxylic acid has a molecular weight of 483.36 g/mol, XLogP of 5.32, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]piperidine-1-carboxylic acid is sourced from PubChem (CID 118658648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).