9-bromo-6,6-dimethyl-8-[4-(oxan-4-yl)piperazin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile

C28H29BrN4O2 — CID 66834059

IUPAC9-bromo-6,6-dimethyl-8-[4-(oxan-4-yl)piperazin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
SMILESCC1(C)c2cc(N3CCN(C4CCOCC4)CC3)c(Br)cc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIInChI=1S/C28H29BrN4O2/c1-28(2)21-15-24(33-9-7-32(8-10-33)18-5-11-35-12-6-18)22(29)14-20(21)26(34)25-19-4-3-17(16-30)13-23(19)31-27(25)28/h3-4,13-15,18,31H,5-12H2,1-2H3
InChIKeyUHBCHAVNEHLUGT-UHFFFAOYSA-N
MW533.47 g/mol
LogP4.97
Rot. Bonds2

About 9-bromo-6,6-dimethyl-8-[4-(oxan-4-yl)piperazin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile

9-bromo-6,6-dimethyl-8-[4-(oxan-4-yl)piperazin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile (PubChem CID 66834059) has the molecular formula C28H29BrN4O2 and a molecular weight of 533.47 g/mol. Its IUPAC name is 9-bromo-6,6-dimethyl-8-[4-(oxan-4-yl)piperazin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-bromo-6,6-dimethyl-8-[4-(oxan-4-yl)piperazin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
PubChem CID66834059
Molecular FormulaC28H29BrN4O2
Molecular Weight533.47 g/mol
Exact Mass532.15
IUPAC Name9-bromo-6,6-dimethyl-8-[4-(oxan-4-yl)piperazin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
SMILESCC1(C)c2cc(N3CCN(C4CCOCC4)CC3)c(Br)cc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIInChI=1S/C28H29BrN4O2/c1-28(2)21-15-24(33-9-7-32(8-10-33)18-5-11-35-12-6-18)22(29)14-20(21)26(34)25-19-4-3-17(16-30)13-23(19)31-27(25)28/h3-4,13-15,18,31H,5-12H2,1-2H3
InChIKeyUHBCHAVNEHLUGT-UHFFFAOYSA-N
XLogP4.97
TPSA72.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.47
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-6,6-dimethyl-8-[4-(oxan-4-yl)piperazin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The IUPAC name of 9-bromo-6,6-dimethyl-8-[4-(oxan-4-yl)piperazin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile (CID 66834059) is 9-bromo-6,6-dimethyl-8-[4-(oxan-4-yl)piperazin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile.
What is the SMILES notation for 9-bromo-6,6-dimethyl-8-[4-(oxan-4-yl)piperazin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The canonical SMILES for 9-bromo-6,6-dimethyl-8-[4-(oxan-4-yl)piperazin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile is CC1(C)c2cc(N3CCN(C4CCOCC4)CC3)c(Br)cc2C(=O)c2c1[nH]c1cc(C#N)ccc21.
What is the InChIKey of 9-bromo-6,6-dimethyl-8-[4-(oxan-4-yl)piperazin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The InChIKey is UHBCHAVNEHLUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrN4O2/c1-28(2)21-15-24(33-9-7-32(8-10-33)18-5-11-35-12-6-18)22(29)14-20(21)26(34)25-19-4-3-17(16-30)13-23(19)31-27(25)28/h3-4,13-15,18,31H,5-12H2,1-2H3.
What are the key properties of 9-bromo-6,6-dimethyl-8-[4-(oxan-4-yl)piperazin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
9-bromo-6,6-dimethyl-8-[4-(oxan-4-yl)piperazin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile has a molecular weight of 533.47 g/mol, XLogP of 4.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-6,6-dimethyl-8-[4-(oxan-4-yl)piperazin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile is sourced from PubChem (CID 66834059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).