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

C26H28N4O — CID 66834997

IUPAC9-ethyl-6,6-dimethyl-8-(4-methylpiperazin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
SMILESCCc1cc2c(cc1N1CCN(C)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIInChI=1S/C26H28N4O/c1-5-17-13-19-20(14-22(17)30-10-8-29(4)9-11-30)26(2,3)25-23(24(19)31)18-7-6-16(15-27)12-21(18)28-25/h6-7,12-14,28H,5,8-11H2,1-4H3
InChIKeyVYUPBBUIPPRDHY-UHFFFAOYSA-N
MW412.54 g/mol
LogP4.22
Rot. Bonds2

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

9-ethyl-6,6-dimethyl-8-(4-methylpiperazin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile (PubChem CID 66834997) has the molecular formula C26H28N4O and a molecular weight of 412.54 g/mol. Its IUPAC name is 9-ethyl-6,6-dimethyl-8-(4-methylpiperazin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-ethyl-6,6-dimethyl-8-(4-methylpiperazin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
PubChem CID66834997
Molecular FormulaC26H28N4O
Molecular Weight412.54 g/mol
Exact Mass412.23
IUPAC Name9-ethyl-6,6-dimethyl-8-(4-methylpiperazin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
SMILESCCc1cc2c(cc1N1CCN(C)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIInChI=1S/C26H28N4O/c1-5-17-13-19-20(14-22(17)30-10-8-29(4)9-11-30)26(2,3)25-23(24(19)31)18-7-6-16(15-27)12-21(18)28-25/h6-7,12-14,28H,5,8-11H2,1-4H3
InChIKeyVYUPBBUIPPRDHY-UHFFFAOYSA-N
XLogP4.22
TPSA63.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-ethyl-6,6-dimethyl-8-(4-methylpiperazin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The IUPAC name of 9-ethyl-6,6-dimethyl-8-(4-methylpiperazin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile (CID 66834997) is 9-ethyl-6,6-dimethyl-8-(4-methylpiperazin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile.
What is the SMILES notation for 9-ethyl-6,6-dimethyl-8-(4-methylpiperazin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The canonical SMILES for 9-ethyl-6,6-dimethyl-8-(4-methylpiperazin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile is CCc1cc2c(cc1N1CCN(C)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O.
What is the InChIKey of 9-ethyl-6,6-dimethyl-8-(4-methylpiperazin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The InChIKey is VYUPBBUIPPRDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O/c1-5-17-13-19-20(14-22(17)30-10-8-29(4)9-11-30)26(2,3)25-23(24(19)31)18-7-6-16(15-27)12-21(18)28-25/h6-7,12-14,28H,5,8-11H2,1-4H3.
What are the key properties of 9-ethyl-6,6-dimethyl-8-(4-methylpiperazin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
9-ethyl-6,6-dimethyl-8-(4-methylpiperazin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile has a molecular weight of 412.54 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-6,6-dimethyl-8-(4-methylpiperazin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile is sourced from PubChem (CID 66834997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).