tert-butyl 4-[(3-bromo-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)-hydroxymethyl]piperidine-1-carboxylate

C29H33BrN2O4 — CID 66835182

IUPACtert-butyl 4-[(3-bromo-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)-hydroxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(O)c2ccc3c(c2)C(C)(C)c2[nH]c4cc(Br)ccc4c2C3=O)CC1
InChIInChI=1S/C29H33BrN2O4/c1-28(2,3)36-27(35)32-12-10-16(11-13-32)24(33)17-6-8-19-21(14-17)29(4,5)26-23(25(19)34)20-9-7-18(30)15-22(20)31-26/h6-9,14-16,24,31,33H,10-13H2,1-5H3
InChIKeyXQJLEVKEFZCUOF-UHFFFAOYSA-N
MW553.50 g/mol
LogP6.48
Rot. Bonds2

About tert-butyl 4-[(3-bromo-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)-hydroxymethyl]piperidine-1-carboxylate

tert-butyl 4-[(3-bromo-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)-hydroxymethyl]piperidine-1-carboxylate (PubChem CID 66835182) has the molecular formula C29H33BrN2O4 and a molecular weight of 553.50 g/mol. Its IUPAC name is tert-butyl 4-[(3-bromo-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)-hydroxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3-bromo-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)-hydroxymethyl]piperidine-1-carboxylate
PubChem CID66835182
Molecular FormulaC29H33BrN2O4
Molecular Weight553.50 g/mol
Exact Mass552.16
IUPAC Nametert-butyl 4-[(3-bromo-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)-hydroxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(O)c2ccc3c(c2)C(C)(C)c2[nH]c4cc(Br)ccc4c2C3=O)CC1
InChIInChI=1S/C29H33BrN2O4/c1-28(2,3)36-27(35)32-12-10-16(11-13-32)24(33)17-6-8-19-21(14-17)29(4,5)26-23(25(19)34)20-9-7-18(30)15-22(20)31-26/h6-9,14-16,24,31,33H,10-13H2,1-5H3
InChIKeyXQJLEVKEFZCUOF-UHFFFAOYSA-N
XLogP6.48
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.50
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-bromo-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)-hydroxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3-bromo-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)-hydroxymethyl]piperidine-1-carboxylate (CID 66835182) is tert-butyl 4-[(3-bromo-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)-hydroxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3-bromo-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)-hydroxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3-bromo-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)-hydroxymethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(O)c2ccc3c(c2)C(C)(C)c2[nH]c4cc(Br)ccc4c2C3=O)CC1.
What is the InChIKey of tert-butyl 4-[(3-bromo-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)-hydroxymethyl]piperidine-1-carboxylate?
The InChIKey is XQJLEVKEFZCUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33BrN2O4/c1-28(2,3)36-27(35)32-12-10-16(11-13-32)24(33)17-6-8-19-21(14-17)29(4,5)26-23(25(19)34)20-9-7-18(30)15-22(20)31-26/h6-9,14-16,24,31,33H,10-13H2,1-5H3.
What are the key properties of tert-butyl 4-[(3-bromo-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)-hydroxymethyl]piperidine-1-carboxylate?
tert-butyl 4-[(3-bromo-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)-hydroxymethyl]piperidine-1-carboxylate has a molecular weight of 553.50 g/mol, XLogP of 6.48, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3-bromo-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)-hydroxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 66835182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).