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

C26H26N4O2 — CID 54578772

IUPAC6,6-dimethyl-8-[4-(oxetan-3-yl)piperazin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
SMILESCC1(C)c2cc(N3CCN(C4COC4)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIInChI=1S/C26H26N4O2/c1-26(2)21-12-17(29-7-9-30(10-8-29)18-14-32-15-18)4-6-19(21)24(31)23-20-5-3-16(13-27)11-22(20)28-25(23)26/h3-6,11-12,18,28H,7-10,14-15H2,1-2H3
InChIKeyYKKQUJHYJQWYHQ-UHFFFAOYSA-N
MW426.52 g/mol
LogP3.43
Rot. Bonds2

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

6,6-dimethyl-8-[4-(oxetan-3-yl)piperazin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile (PubChem CID 54578772) has the molecular formula C26H26N4O2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 6,6-dimethyl-8-[4-(oxetan-3-yl)piperazin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile.

Molecular Properties

Compound Name6,6-dimethyl-8-[4-(oxetan-3-yl)piperazin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
PubChem CID54578772
Molecular FormulaC26H26N4O2
Molecular Weight426.52 g/mol
Exact Mass426.21
IUPAC Name6,6-dimethyl-8-[4-(oxetan-3-yl)piperazin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
SMILESCC1(C)c2cc(N3CCN(C4COC4)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIInChI=1S/C26H26N4O2/c1-26(2)21-12-17(29-7-9-30(10-8-29)18-14-32-15-18)4-6-19(21)24(31)23-20-5-3-16(13-27)11-22(20)28-25(23)26/h3-6,11-12,18,28H,7-10,14-15H2,1-2H3
InChIKeyYKKQUJHYJQWYHQ-UHFFFAOYSA-N
XLogP3.43
TPSA72.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-8-[4-(oxetan-3-yl)piperazin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The IUPAC name of 6,6-dimethyl-8-[4-(oxetan-3-yl)piperazin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile (CID 54578772) is 6,6-dimethyl-8-[4-(oxetan-3-yl)piperazin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile.
What is the SMILES notation for 6,6-dimethyl-8-[4-(oxetan-3-yl)piperazin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The canonical SMILES for 6,6-dimethyl-8-[4-(oxetan-3-yl)piperazin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile is CC1(C)c2cc(N3CCN(C4COC4)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21.
What is the InChIKey of 6,6-dimethyl-8-[4-(oxetan-3-yl)piperazin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The InChIKey is YKKQUJHYJQWYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2/c1-26(2)21-12-17(29-7-9-30(10-8-29)18-14-32-15-18)4-6-19(21)24(31)23-20-5-3-16(13-27)11-22(20)28-25(23)26/h3-6,11-12,18,28H,7-10,14-15H2,1-2H3.
What are the key properties of 6,6-dimethyl-8-[4-(oxetan-3-yl)piperazin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
6,6-dimethyl-8-[4-(oxetan-3-yl)piperazin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile has a molecular weight of 426.52 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-8-[4-(oxetan-3-yl)piperazin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile is sourced from PubChem (CID 54578772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).