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

C23H21BrN4O — CID 54578771

IUPAC9-bromo-6,6-dimethyl-11-oxo-8-piperazin-1-yl-5H-benzo[b]carbazole-3-carbonitrile
SMILESCC1(C)c2cc(N3CCNCC3)c(Br)cc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIInChI=1S/C23H21BrN4O/c1-23(2)16-11-19(28-7-5-26-6-8-28)17(24)10-15(16)21(29)20-14-4-3-13(12-25)9-18(14)27-22(20)23/h3-4,9-11,26-27H,5-8H2,1-2H3
InChIKeyDECMVCSLUYEMSR-UHFFFAOYSA-N
MW449.35 g/mol
LogP4.08
Rot. Bonds1

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

9-bromo-6,6-dimethyl-11-oxo-8-piperazin-1-yl-5H-benzo[b]carbazole-3-carbonitrile (PubChem CID 54578771) has the molecular formula C23H21BrN4O and a molecular weight of 449.35 g/mol. Its IUPAC name is 9-bromo-6,6-dimethyl-11-oxo-8-piperazin-1-yl-5H-benzo[b]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-bromo-6,6-dimethyl-11-oxo-8-piperazin-1-yl-5H-benzo[b]carbazole-3-carbonitrile
PubChem CID54578771
Molecular FormulaC23H21BrN4O
Molecular Weight449.35 g/mol
Exact Mass448.09
IUPAC Name9-bromo-6,6-dimethyl-11-oxo-8-piperazin-1-yl-5H-benzo[b]carbazole-3-carbonitrile
SMILESCC1(C)c2cc(N3CCNCC3)c(Br)cc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIInChI=1S/C23H21BrN4O/c1-23(2)16-11-19(28-7-5-26-6-8-28)17(24)10-15(16)21(29)20-14-4-3-13(12-25)9-18(14)27-22(20)23/h3-4,9-11,26-27H,5-8H2,1-2H3
InChIKeyDECMVCSLUYEMSR-UHFFFAOYSA-N
XLogP4.08
TPSA71.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.35
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

9-bromo-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 66834703
9-bromo-6,6-dimethyl-8-[4-(oxan-4-yl)piperazin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 66834059
6,6-dimethyl-11-oxo-8-piperazin-1-yl-5H-benzo[b]carbazole-3-carbonitrile
CID 54578542
8-(4-cyclopropylpiperazin-1-yl)-6,6-dimethyl-11-oxo-9-prop-1-ynyl-5H-benzo[b]carbazole-3-carbonitrile
CID 66833952
9-(dimethylaminosulfanyl)-6,6-dimethyl-11-oxo-8-(4-propan-2-ylpiperazin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile
CID 134375881
8-[4-(cyclobutylamino)piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 66834952
8-[4-[cyclohexyl(methyl)amino]piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 67127612
9-(2-methoxyethoxy)-6,6-dimethyl-8-morpholin-4-yl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 66835014
9-amino-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3,8-dicarbonitrile
CID 135211199
6,6-dimethyl-8-[(2S)-2-methylpiperazin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 66834245
8-(4-cyclopropylpiperazin-1-yl)-3-ethynyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-9-carbonitrile
CID 166070439
8-[4-(cyclopentanecarbonyl)piperazin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 67127618

Frequently Asked Questions

What is the IUPAC name of 9-bromo-6,6-dimethyl-11-oxo-8-piperazin-1-yl-5H-benzo[b]carbazole-3-carbonitrile?
The IUPAC name of 9-bromo-6,6-dimethyl-11-oxo-8-piperazin-1-yl-5H-benzo[b]carbazole-3-carbonitrile (CID 54578771) is 9-bromo-6,6-dimethyl-11-oxo-8-piperazin-1-yl-5H-benzo[b]carbazole-3-carbonitrile.
What is the SMILES notation for 9-bromo-6,6-dimethyl-11-oxo-8-piperazin-1-yl-5H-benzo[b]carbazole-3-carbonitrile?
The canonical SMILES for 9-bromo-6,6-dimethyl-11-oxo-8-piperazin-1-yl-5H-benzo[b]carbazole-3-carbonitrile is CC1(C)c2cc(N3CCNCC3)c(Br)cc2C(=O)c2c1[nH]c1cc(C#N)ccc21.
What is the InChIKey of 9-bromo-6,6-dimethyl-11-oxo-8-piperazin-1-yl-5H-benzo[b]carbazole-3-carbonitrile?
The InChIKey is DECMVCSLUYEMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN4O/c1-23(2)16-11-19(28-7-5-26-6-8-28)17(24)10-15(16)21(29)20-14-4-3-13(12-25)9-18(14)27-22(20)23/h3-4,9-11,26-27H,5-8H2,1-2H3.
What are the key properties of 9-bromo-6,6-dimethyl-11-oxo-8-piperazin-1-yl-5H-benzo[b]carbazole-3-carbonitrile?
9-bromo-6,6-dimethyl-11-oxo-8-piperazin-1-yl-5H-benzo[b]carbazole-3-carbonitrile has a molecular weight of 449.35 g/mol, XLogP of 4.08, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-6,6-dimethyl-11-oxo-8-piperazin-1-yl-5H-benzo[b]carbazole-3-carbonitrile is sourced from PubChem (CID 54578771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).