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

C29H31N3O4 — CID 66834211

IUPACtert-butyl 4-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc3c(c2)C(C)(C)c2[nH]c4cc(C#N)ccc4c2C3=O)CC1
InChIInChI=1S/C29H31N3O4/c1-28(2,3)36-27(34)32-12-10-18(11-13-32)35-19-7-9-20-22(15-19)29(4,5)26-24(25(20)33)21-8-6-17(16-30)14-23(21)31-26/h6-9,14-15,18,31H,10-13H2,1-5H3
InChIKeyWPSISCGXTXYKTJ-UHFFFAOYSA-N
MW485.58 g/mol
LogP5.69
Rot. Bonds2

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

tert-butyl 4-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]piperidine-1-carboxylate (PubChem CID 66834211) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is tert-butyl 4-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]piperidine-1-carboxylate
PubChem CID66834211
Molecular FormulaC29H31N3O4
Molecular Weight485.58 g/mol
Exact Mass485.23
IUPAC Nametert-butyl 4-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc3c(c2)C(C)(C)c2[nH]c4cc(C#N)ccc4c2C3=O)CC1
InChIInChI=1S/C29H31N3O4/c1-28(2,3)36-27(34)32-12-10-18(11-13-32)35-19-7-9-20-22(15-19)29(4,5)26-24(25(20)33)21-8-6-17(16-30)14-23(21)31-26/h6-9,14-15,18,31H,10-13H2,1-5H3
InChIKeyWPSISCGXTXYKTJ-UHFFFAOYSA-N
XLogP5.69
TPSA95.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.58
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]piperidine-1-carboxylate (CID 66834211) is tert-butyl 4-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ccc3c(c2)C(C)(C)c2[nH]c4cc(C#N)ccc4c2C3=O)CC1.
What is the InChIKey of tert-butyl 4-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]piperidine-1-carboxylate?
The InChIKey is WPSISCGXTXYKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-28(2,3)36-27(34)32-12-10-18(11-13-32)35-19-7-9-20-22(15-19)29(4,5)26-24(25(20)33)21-8-6-17(16-30)14-23(21)31-26/h6-9,14-15,18,31H,10-13H2,1-5H3.
What are the key properties of tert-butyl 4-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]piperidine-1-carboxylate?
tert-butyl 4-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]piperidine-1-carboxylate has a molecular weight of 485.58 g/mol, XLogP of 5.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]piperidine-1-carboxylate is sourced from PubChem (CID 66834211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).