8-(4-cyclobutylpiperazin-1-yl)-9-hydroxy-5,6,6-trimethyl-11-oxobenzo[b]carbazole-3-carbonitrile

C28H30N4O2 — CID 125498148

IUPAC8-(4-cyclobutylpiperazin-1-yl)-9-hydroxy-5,6,6-trimethyl-11-oxobenzo[b]carbazole-3-carbonitrile
SMILESCn1c2c(c3ccc(C#N)cc31)C(=O)c1cc(O)c(N3CCN(C4CCC4)CC3)cc1C2(C)C
InChIInChI=1S/C28H30N4O2/c1-28(2)21-15-23(32-11-9-31(10-12-32)18-5-4-6-18)24(33)14-20(21)26(34)25-19-8-7-17(16-29)13-22(19)30(3)27(25)28/h7-8,13-15,18,33H,4-6,9-12H2,1-3H3
InChIKeyOWCNHYAGEITGJI-UHFFFAOYSA-N
MW454.57 g/mol
LogP4.30
Rot. Bonds2

About 8-(4-cyclobutylpiperazin-1-yl)-9-hydroxy-5,6,6-trimethyl-11-oxobenzo[b]carbazole-3-carbonitrile

8-(4-cyclobutylpiperazin-1-yl)-9-hydroxy-5,6,6-trimethyl-11-oxobenzo[b]carbazole-3-carbonitrile (PubChem CID 125498148) has the molecular formula C28H30N4O2 and a molecular weight of 454.57 g/mol. Its IUPAC name is 8-(4-cyclobutylpiperazin-1-yl)-9-hydroxy-5,6,6-trimethyl-11-oxobenzo[b]carbazole-3-carbonitrile.

Molecular Properties

Compound Name8-(4-cyclobutylpiperazin-1-yl)-9-hydroxy-5,6,6-trimethyl-11-oxobenzo[b]carbazole-3-carbonitrile
PubChem CID125498148
Molecular FormulaC28H30N4O2
Molecular Weight454.57 g/mol
Exact Mass454.24
IUPAC Name8-(4-cyclobutylpiperazin-1-yl)-9-hydroxy-5,6,6-trimethyl-11-oxobenzo[b]carbazole-3-carbonitrile
SMILESCn1c2c(c3ccc(C#N)cc31)C(=O)c1cc(O)c(N3CCN(C4CCC4)CC3)cc1C2(C)C
InChIInChI=1S/C28H30N4O2/c1-28(2)21-15-23(32-11-9-31(10-12-32)18-5-4-6-18)24(33)14-20(21)26(34)25-19-8-7-17(16-29)13-22(19)30(3)27(25)28/h7-8,13-15,18,33H,4-6,9-12H2,1-3H3
InChIKeyOWCNHYAGEITGJI-UHFFFAOYSA-N
XLogP4.30
TPSA72.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-(4-cyclopropylpiperazin-1-yl)-6,6-dimethyl-11-oxo-9-prop-1-ynyl-5H-benzo[b]carbazole-3-carbonitrile
CID 66833952
8-(4-cyclobutylpiperazin-1-yl)-6,6-dimethyl-11-oxo-9-(oxolan-3-yloxy)-5H-benzo[b]carbazole-3-carbonitrile
CID 66834637
9-bromo-6,6-dimethyl-8-[4-(oxan-4-yl)piperazin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 66834059
9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxonaphtho[2,3-b][1]benzofuran-3-carbonitrile
CID 66834862
8-(4-cyclopropylpiperazin-1-yl)-3-ethynyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-9-carbonitrile
CID 166070439
8-(4-cyclobutylpiperazin-1-yl)-7-(2-methoxyethoxy)-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
CID 147139191
9-(2-cyclopropylethynyl)-11-hydroxy-5,6,6-trimethyl-8-[4-(oxetan-3-yl)piperazin-1-yl]-11H-benzo[b]carbazole-3-carbonitrile
CID 135211212
9-(4-cyclopropylpiperazin-1-yl)-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 57399904
9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile;hydron
CID 118796890
9-bromo-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 66834703
8-(4-cyclobutylpiperazin-1-yl)-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
CID 147695445
8-[4-(cyclobutylamino)piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 66834952

Frequently Asked Questions

What is the IUPAC name of 8-(4-cyclobutylpiperazin-1-yl)-9-hydroxy-5,6,6-trimethyl-11-oxobenzo[b]carbazole-3-carbonitrile?
The IUPAC name of 8-(4-cyclobutylpiperazin-1-yl)-9-hydroxy-5,6,6-trimethyl-11-oxobenzo[b]carbazole-3-carbonitrile (CID 125498148) is 8-(4-cyclobutylpiperazin-1-yl)-9-hydroxy-5,6,6-trimethyl-11-oxobenzo[b]carbazole-3-carbonitrile.
What is the SMILES notation for 8-(4-cyclobutylpiperazin-1-yl)-9-hydroxy-5,6,6-trimethyl-11-oxobenzo[b]carbazole-3-carbonitrile?
The canonical SMILES for 8-(4-cyclobutylpiperazin-1-yl)-9-hydroxy-5,6,6-trimethyl-11-oxobenzo[b]carbazole-3-carbonitrile is Cn1c2c(c3ccc(C#N)cc31)C(=O)c1cc(O)c(N3CCN(C4CCC4)CC3)cc1C2(C)C.
What is the InChIKey of 8-(4-cyclobutylpiperazin-1-yl)-9-hydroxy-5,6,6-trimethyl-11-oxobenzo[b]carbazole-3-carbonitrile?
The InChIKey is OWCNHYAGEITGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2/c1-28(2)21-15-23(32-11-9-31(10-12-32)18-5-4-6-18)24(33)14-20(21)26(34)25-19-8-7-17(16-29)13-22(19)30(3)27(25)28/h7-8,13-15,18,33H,4-6,9-12H2,1-3H3.
What are the key properties of 8-(4-cyclobutylpiperazin-1-yl)-9-hydroxy-5,6,6-trimethyl-11-oxobenzo[b]carbazole-3-carbonitrile?
8-(4-cyclobutylpiperazin-1-yl)-9-hydroxy-5,6,6-trimethyl-11-oxobenzo[b]carbazole-3-carbonitrile has a molecular weight of 454.57 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-cyclobutylpiperazin-1-yl)-9-hydroxy-5,6,6-trimethyl-11-oxobenzo[b]carbazole-3-carbonitrile is sourced from PubChem (CID 125498148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).