4-(3-bromo-5,6,6-trimethyl-11-oxobenzo[b]carbazol-8-yl)oxypiperidine-1-carboxylic acid

C25H25BrN2O4 — CID 118658811

IUPAC4-(3-bromo-5,6,6-trimethyl-11-oxobenzo[b]carbazol-8-yl)oxypiperidine-1-carboxylic acid
SMILESCn1c2c(c3ccc(Br)cc31)C(=O)c1ccc(OC3CCN(C(=O)O)CC3)cc1C2(C)C
InChIInChI=1S/C25H25BrN2O4/c1-25(2)19-13-16(32-15-8-10-28(11-9-15)24(30)31)5-7-17(19)22(29)21-18-6-4-14(26)12-20(18)27(3)23(21)25/h4-7,12-13,15H,8-11H2,1-3H3,(H,30,31)
InChIKeyQOPMGGCWIXAVIX-UHFFFAOYSA-N
MW497.39 g/mol
LogP5.33
Rot. Bonds2

About 4-(3-bromo-5,6,6-trimethyl-11-oxobenzo[b]carbazol-8-yl)oxypiperidine-1-carboxylic acid

4-(3-bromo-5,6,6-trimethyl-11-oxobenzo[b]carbazol-8-yl)oxypiperidine-1-carboxylic acid (PubChem CID 118658811) has the molecular formula C25H25BrN2O4 and a molecular weight of 497.39 g/mol. Its IUPAC name is 4-(3-bromo-5,6,6-trimethyl-11-oxobenzo[b]carbazol-8-yl)oxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(3-bromo-5,6,6-trimethyl-11-oxobenzo[b]carbazol-8-yl)oxypiperidine-1-carboxylic acid
PubChem CID118658811
Molecular FormulaC25H25BrN2O4
Molecular Weight497.39 g/mol
Exact Mass496.10
IUPAC Name4-(3-bromo-5,6,6-trimethyl-11-oxobenzo[b]carbazol-8-yl)oxypiperidine-1-carboxylic acid
SMILESCn1c2c(c3ccc(Br)cc31)C(=O)c1ccc(OC3CCN(C(=O)O)CC3)cc1C2(C)C
InChIInChI=1S/C25H25BrN2O4/c1-25(2)19-13-16(32-15-8-10-28(11-9-15)24(30)31)5-7-17(19)22(29)21-18-6-4-14(26)12-20(18)27(3)23(21)25/h4-7,12-13,15H,8-11H2,1-3H3,(H,30,31)
InChIKeyQOPMGGCWIXAVIX-UHFFFAOYSA-N
XLogP5.33
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.39
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-5,6,6-trimethyl-11-oxobenzo[b]carbazol-8-yl)oxypiperidine-1-carboxylic acid?
The IUPAC name of 4-(3-bromo-5,6,6-trimethyl-11-oxobenzo[b]carbazol-8-yl)oxypiperidine-1-carboxylic acid (CID 118658811) is 4-(3-bromo-5,6,6-trimethyl-11-oxobenzo[b]carbazol-8-yl)oxypiperidine-1-carboxylic acid.
What is the SMILES notation for 4-(3-bromo-5,6,6-trimethyl-11-oxobenzo[b]carbazol-8-yl)oxypiperidine-1-carboxylic acid?
The canonical SMILES for 4-(3-bromo-5,6,6-trimethyl-11-oxobenzo[b]carbazol-8-yl)oxypiperidine-1-carboxylic acid is Cn1c2c(c3ccc(Br)cc31)C(=O)c1ccc(OC3CCN(C(=O)O)CC3)cc1C2(C)C.
What is the InChIKey of 4-(3-bromo-5,6,6-trimethyl-11-oxobenzo[b]carbazol-8-yl)oxypiperidine-1-carboxylic acid?
The InChIKey is QOPMGGCWIXAVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN2O4/c1-25(2)19-13-16(32-15-8-10-28(11-9-15)24(30)31)5-7-17(19)22(29)21-18-6-4-14(26)12-20(18)27(3)23(21)25/h4-7,12-13,15H,8-11H2,1-3H3,(H,30,31).
What are the key properties of 4-(3-bromo-5,6,6-trimethyl-11-oxobenzo[b]carbazol-8-yl)oxypiperidine-1-carboxylic acid?
4-(3-bromo-5,6,6-trimethyl-11-oxobenzo[b]carbazol-8-yl)oxypiperidine-1-carboxylic acid has a molecular weight of 497.39 g/mol, XLogP of 5.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-5,6,6-trimethyl-11-oxobenzo[b]carbazol-8-yl)oxypiperidine-1-carboxylic acid is sourced from PubChem (CID 118658811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).