9-(2-cyclopropylethynyl)-11-hydroxy-5,6,6-trimethyl-8-[4-(oxetan-3-yl)piperazin-1-yl]-11H-benzo[b]carbazole-3-carbonitrile

C32H34N4O2 — CID 135211212

IUPAC9-(2-cyclopropylethynyl)-11-hydroxy-5,6,6-trimethyl-8-[4-(oxetan-3-yl)piperazin-1-yl]-11H-benzo[b]carbazole-3-carbonitrile
SMILESCn1c2c(c3ccc(C#N)cc31)C(O)c1cc(C#CC3CC3)c(N3CCN(C4COC4)CC3)cc1C2(C)C
InChIInChI=1S/C32H34N4O2/c1-32(2)26-16-27(36-12-10-35(11-13-36)23-18-38-19-23)22(8-6-20-4-5-20)15-25(26)30(37)29-24-9-7-21(17-33)14-28(24)34(3)31(29)32/h7,9,14-16,20,23,30,37H,4-5,10-13,18-19H2,1-3H3
InChIKeyIAZZNCBJGHNYJO-UHFFFAOYSA-N
MW506.65 g/mol
LogP4.05
Rot. Bonds2

About 9-(2-cyclopropylethynyl)-11-hydroxy-5,6,6-trimethyl-8-[4-(oxetan-3-yl)piperazin-1-yl]-11H-benzo[b]carbazole-3-carbonitrile

9-(2-cyclopropylethynyl)-11-hydroxy-5,6,6-trimethyl-8-[4-(oxetan-3-yl)piperazin-1-yl]-11H-benzo[b]carbazole-3-carbonitrile (PubChem CID 135211212) has the molecular formula C32H34N4O2 and a molecular weight of 506.65 g/mol. Its IUPAC name is 9-(2-cyclopropylethynyl)-11-hydroxy-5,6,6-trimethyl-8-[4-(oxetan-3-yl)piperazin-1-yl]-11H-benzo[b]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-(2-cyclopropylethynyl)-11-hydroxy-5,6,6-trimethyl-8-[4-(oxetan-3-yl)piperazin-1-yl]-11H-benzo[b]carbazole-3-carbonitrile
PubChem CID135211212
Molecular FormulaC32H34N4O2
Molecular Weight506.65 g/mol
Exact Mass506.27
IUPAC Name9-(2-cyclopropylethynyl)-11-hydroxy-5,6,6-trimethyl-8-[4-(oxetan-3-yl)piperazin-1-yl]-11H-benzo[b]carbazole-3-carbonitrile
SMILESCn1c2c(c3ccc(C#N)cc31)C(O)c1cc(C#CC3CC3)c(N3CCN(C4COC4)CC3)cc1C2(C)C
InChIInChI=1S/C32H34N4O2/c1-32(2)26-16-27(36-12-10-35(11-13-36)23-18-38-19-23)22(8-6-20-4-5-20)15-25(26)30(37)29-24-9-7-21(17-33)14-28(24)34(3)31(29)32/h7,9,14-16,20,23,30,37H,4-5,10-13,18-19H2,1-3H3
InChIKeyIAZZNCBJGHNYJO-UHFFFAOYSA-N
XLogP4.05
TPSA64.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.65
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 9-(2-cyclopropylethynyl)-11-hydroxy-5,6,6-trimethyl-8-[4-(oxetan-3-yl)piperazin-1-yl]-11H-benzo[b]carbazole-3-carbonitrile with MolForge

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Related Compounds

8-(4-cyclobutylpiperazin-1-yl)-9-hydroxy-5,6,6-trimethyl-11-oxobenzo[b]carbazole-3-carbonitrile
CID 125498148
8-(4-cyclopropylpiperazin-1-yl)-6,6-dimethyl-11-oxo-9-prop-1-ynyl-5H-benzo[b]carbazole-3-carbonitrile
CID 66833952
10,10-dimethyl-8-[4-(oxetan-3-yl)piperazin-1-yl]-7-[3-[4-(oxetan-3-yl)piperazin-1-yl]propyl]-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
CID 148756850
8-(4-cyclopropylpiperazin-1-yl)-10,10-dimethyl-5-oxo-7-prop-1-ynyl-11H-benzo[b]fluorene-2-carbonitrile
CID 147282975
5-tert-butyl-2-[4-(oxetan-3-yl)piperazin-1-yl]benzonitrile
CID 121300475
4-[2-(4-bromophenyl)ethynyl]-1-(oxetan-3-yl)piperidine
CID 176829560
9-bromo-6,6-dimethyl-8-[4-(oxan-4-yl)piperazin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 66834059
3-(5-fluorocyclohepta-1,6-dien-3-yn-1-yl)sulfanyl-4-[4-(oxetan-3-yl)piperazin-1-yl]benzonitrile
CID 163911083
9-(4-cyclopropylpiperazin-1-yl)-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 57399904
8-(4-cyclobutylpiperazin-1-yl)-6,6-dimethyl-11-oxo-9-(oxolan-3-yloxy)-5H-benzo[b]carbazole-3-carbonitrile
CID 66834637
5-(2-methylbutan-2-yl)-2-[4-(oxetan-3-yl)piperazin-1-yl]benzonitrile
CID 129253704
9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxonaphtho[2,3-b][1]benzofuran-3-carbonitrile
CID 66834862

Frequently Asked Questions

What is the IUPAC name of 9-(2-cyclopropylethynyl)-11-hydroxy-5,6,6-trimethyl-8-[4-(oxetan-3-yl)piperazin-1-yl]-11H-benzo[b]carbazole-3-carbonitrile?
The IUPAC name of 9-(2-cyclopropylethynyl)-11-hydroxy-5,6,6-trimethyl-8-[4-(oxetan-3-yl)piperazin-1-yl]-11H-benzo[b]carbazole-3-carbonitrile (CID 135211212) is 9-(2-cyclopropylethynyl)-11-hydroxy-5,6,6-trimethyl-8-[4-(oxetan-3-yl)piperazin-1-yl]-11H-benzo[b]carbazole-3-carbonitrile.
What is the SMILES notation for 9-(2-cyclopropylethynyl)-11-hydroxy-5,6,6-trimethyl-8-[4-(oxetan-3-yl)piperazin-1-yl]-11H-benzo[b]carbazole-3-carbonitrile?
The canonical SMILES for 9-(2-cyclopropylethynyl)-11-hydroxy-5,6,6-trimethyl-8-[4-(oxetan-3-yl)piperazin-1-yl]-11H-benzo[b]carbazole-3-carbonitrile is Cn1c2c(c3ccc(C#N)cc31)C(O)c1cc(C#CC3CC3)c(N3CCN(C4COC4)CC3)cc1C2(C)C.
What is the InChIKey of 9-(2-cyclopropylethynyl)-11-hydroxy-5,6,6-trimethyl-8-[4-(oxetan-3-yl)piperazin-1-yl]-11H-benzo[b]carbazole-3-carbonitrile?
The InChIKey is IAZZNCBJGHNYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O2/c1-32(2)26-16-27(36-12-10-35(11-13-36)23-18-38-19-23)22(8-6-20-4-5-20)15-25(26)30(37)29-24-9-7-21(17-33)14-28(24)34(3)31(29)32/h7,9,14-16,20,23,30,37H,4-5,10-13,18-19H2,1-3H3.
What are the key properties of 9-(2-cyclopropylethynyl)-11-hydroxy-5,6,6-trimethyl-8-[4-(oxetan-3-yl)piperazin-1-yl]-11H-benzo[b]carbazole-3-carbonitrile?
9-(2-cyclopropylethynyl)-11-hydroxy-5,6,6-trimethyl-8-[4-(oxetan-3-yl)piperazin-1-yl]-11H-benzo[b]carbazole-3-carbonitrile has a molecular weight of 506.65 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-cyclopropylethynyl)-11-hydroxy-5,6,6-trimethyl-8-[4-(oxetan-3-yl)piperazin-1-yl]-11H-benzo[b]carbazole-3-carbonitrile is sourced from PubChem (CID 135211212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).