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

C28H26N4O — CID 166070439

IUPAC8-(4-cyclopropylpiperazin-1-yl)-3-ethynyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-9-carbonitrile
SMILESC#Cc1ccc2c3c([nH]c2c1)C(C)(C)c1cc(N2CCN(C4CC4)CC2)c(C#N)cc1C3=O
InChIInChI=1S/C28H26N4O/c1-4-17-5-8-20-23(13-17)30-27-25(20)26(33)21-14-18(16-29)24(15-22(21)28(27,2)3)32-11-9-31(10-12-32)19-6-7-19/h1,5,8,13-15,19,30H,6-7,9-12H2,2-3H3
InChIKeyBJIPNAYDLIGIFE-UHFFFAOYSA-N
MW434.54 g/mol
LogP4.18
Rot. Bonds2

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

8-(4-cyclopropylpiperazin-1-yl)-3-ethynyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-9-carbonitrile (PubChem CID 166070439) has the molecular formula C28H26N4O and a molecular weight of 434.54 g/mol. Its IUPAC name is 8-(4-cyclopropylpiperazin-1-yl)-3-ethynyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-9-carbonitrile.

Molecular Properties

Compound Name8-(4-cyclopropylpiperazin-1-yl)-3-ethynyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-9-carbonitrile
PubChem CID166070439
Molecular FormulaC28H26N4O
Molecular Weight434.54 g/mol
Exact Mass434.21
IUPAC Name8-(4-cyclopropylpiperazin-1-yl)-3-ethynyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-9-carbonitrile
SMILESC#Cc1ccc2c3c([nH]c2c1)C(C)(C)c1cc(N2CCN(C4CC4)CC2)c(C#N)cc1C3=O
InChIInChI=1S/C28H26N4O/c1-4-17-5-8-20-23(13-17)30-27-25(20)26(33)21-14-18(16-29)24(15-22(21)28(27,2)3)32-11-9-31(10-12-32)19-6-7-19/h1,5,8,13-15,19,30H,6-7,9-12H2,2-3H3
InChIKeyBJIPNAYDLIGIFE-UHFFFAOYSA-N
XLogP4.18
TPSA63.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 8-(4-cyclopropylpiperazin-1-yl)-3-ethynyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-9-carbonitrile with MolForge

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Related Compounds

8-(4-cyclopropylpiperazin-1-yl)-6,6-dimethyl-11-oxo-9-prop-1-ynyl-5H-benzo[b]carbazole-3-carbonitrile
CID 66833952
3-bromo-8-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-9-carbonitrile
CID 166070456
9-(4-cyclopropylpiperazin-1-yl)-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 57399904
9-bromo-6,6-dimethyl-8-[4-(oxan-4-yl)piperazin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 66834059
9-bromo-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 66834703
8-(4-cyclobutylpiperazin-1-yl)-6,6-dimethyl-11-oxo-9-(oxolan-3-yloxy)-5H-benzo[b]carbazole-3-carbonitrile
CID 66834637
9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile;hydron
CID 118796890
9-bromo-6,6-dimethyl-11-oxo-8-piperazin-1-yl-5H-benzo[b]carbazole-3-carbonitrile
CID 54578771
8-[4-(cyclobutylamino)piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 66834952
9-chloro-6,6-dimethyl-8-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(2-trimethylsilylethynyl)-5H-benzo[b]carbazol-11-one
CID 166070450
8-[4-(cyclopentanecarbonyl)piperazin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 67127618
8-[4-[cyclohexyl(methyl)amino]piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 67127612

Frequently Asked Questions

What is the IUPAC name of 8-(4-cyclopropylpiperazin-1-yl)-3-ethynyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-9-carbonitrile?
The IUPAC name of 8-(4-cyclopropylpiperazin-1-yl)-3-ethynyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-9-carbonitrile (CID 166070439) is 8-(4-cyclopropylpiperazin-1-yl)-3-ethynyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-9-carbonitrile.
What is the SMILES notation for 8-(4-cyclopropylpiperazin-1-yl)-3-ethynyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-9-carbonitrile?
The canonical SMILES for 8-(4-cyclopropylpiperazin-1-yl)-3-ethynyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-9-carbonitrile is C#Cc1ccc2c3c([nH]c2c1)C(C)(C)c1cc(N2CCN(C4CC4)CC2)c(C#N)cc1C3=O.
What is the InChIKey of 8-(4-cyclopropylpiperazin-1-yl)-3-ethynyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-9-carbonitrile?
The InChIKey is BJIPNAYDLIGIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O/c1-4-17-5-8-20-23(13-17)30-27-25(20)26(33)21-14-18(16-29)24(15-22(21)28(27,2)3)32-11-9-31(10-12-32)19-6-7-19/h1,5,8,13-15,19,30H,6-7,9-12H2,2-3H3.
What are the key properties of 8-(4-cyclopropylpiperazin-1-yl)-3-ethynyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-9-carbonitrile?
8-(4-cyclopropylpiperazin-1-yl)-3-ethynyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-9-carbonitrile has a molecular weight of 434.54 g/mol, XLogP of 4.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-cyclopropylpiperazin-1-yl)-3-ethynyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-9-carbonitrile is sourced from PubChem (CID 166070439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).