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

C25H26N4O — CID 66834254

IUPAC9-ethyl-6,6-dimethyl-11-oxo-8-piperazin-1-yl-5H-benzo[b]carbazole-3-carbonitrile
SMILESCCc1cc2c(cc1N1CCNCC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIInChI=1S/C25H26N4O/c1-4-16-12-18-19(13-21(16)29-9-7-27-8-10-29)25(2,3)24-22(23(18)30)17-6-5-15(14-26)11-20(17)28-24/h5-6,11-13,27-28H,4,7-10H2,1-3H3
InChIKeyQOOBZTFFJGMTCR-UHFFFAOYSA-N
MW398.51 g/mol
LogP3.88
Rot. Bonds2

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

9-ethyl-6,6-dimethyl-11-oxo-8-piperazin-1-yl-5H-benzo[b]carbazole-3-carbonitrile (PubChem CID 66834254) has the molecular formula C25H26N4O and a molecular weight of 398.51 g/mol. Its IUPAC name is 9-ethyl-6,6-dimethyl-11-oxo-8-piperazin-1-yl-5H-benzo[b]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-ethyl-6,6-dimethyl-11-oxo-8-piperazin-1-yl-5H-benzo[b]carbazole-3-carbonitrile
PubChem CID66834254
Molecular FormulaC25H26N4O
Molecular Weight398.51 g/mol
Exact Mass398.21
IUPAC Name9-ethyl-6,6-dimethyl-11-oxo-8-piperazin-1-yl-5H-benzo[b]carbazole-3-carbonitrile
SMILESCCc1cc2c(cc1N1CCNCC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIInChI=1S/C25H26N4O/c1-4-16-12-18-19(13-21(16)29-9-7-27-8-10-29)25(2,3)24-22(23(18)30)17-6-5-15(14-26)11-20(17)28-24/h5-6,11-13,27-28H,4,7-10H2,1-3H3
InChIKeyQOOBZTFFJGMTCR-UHFFFAOYSA-N
XLogP3.88
TPSA71.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-ethyl-6,6-dimethyl-11-oxo-8-piperazin-1-yl-5H-benzo[b]carbazole-3-carbonitrile?
The IUPAC name of 9-ethyl-6,6-dimethyl-11-oxo-8-piperazin-1-yl-5H-benzo[b]carbazole-3-carbonitrile (CID 66834254) is 9-ethyl-6,6-dimethyl-11-oxo-8-piperazin-1-yl-5H-benzo[b]carbazole-3-carbonitrile.
What is the SMILES notation for 9-ethyl-6,6-dimethyl-11-oxo-8-piperazin-1-yl-5H-benzo[b]carbazole-3-carbonitrile?
The canonical SMILES for 9-ethyl-6,6-dimethyl-11-oxo-8-piperazin-1-yl-5H-benzo[b]carbazole-3-carbonitrile is CCc1cc2c(cc1N1CCNCC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O.
What is the InChIKey of 9-ethyl-6,6-dimethyl-11-oxo-8-piperazin-1-yl-5H-benzo[b]carbazole-3-carbonitrile?
The InChIKey is QOOBZTFFJGMTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O/c1-4-16-12-18-19(13-21(16)29-9-7-27-8-10-29)25(2,3)24-22(23(18)30)17-6-5-15(14-26)11-20(17)28-24/h5-6,11-13,27-28H,4,7-10H2,1-3H3.
What are the key properties of 9-ethyl-6,6-dimethyl-11-oxo-8-piperazin-1-yl-5H-benzo[b]carbazole-3-carbonitrile?
9-ethyl-6,6-dimethyl-11-oxo-8-piperazin-1-yl-5H-benzo[b]carbazole-3-carbonitrile has a molecular weight of 398.51 g/mol, XLogP of 3.88, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-6,6-dimethyl-11-oxo-8-piperazin-1-yl-5H-benzo[b]carbazole-3-carbonitrile is sourced from PubChem (CID 66834254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).