9-chloro-6,6-dimethyl-8-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(2-trimethylsilylethynyl)-5H-benzo[b]carbazol-11-one

C33H41ClN4OSi — CID 166070450

IUPAC9-chloro-6,6-dimethyl-8-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(2-trimethylsilylethynyl)-5H-benzo[b]carbazol-11-one
SMILESCN1CCN(C2CCN(c3cc4c(cc3Cl)C(=O)c3c([nH]c5cc(C#C[Si](C)(C)C)ccc35)C4(C)C)CC2)CC1
InChIInChI=1S/C33H41ClN4OSi/c1-33(2)26-21-29(38-12-9-23(10-13-38)37-16-14-36(3)15-17-37)27(34)20-25(26)31(39)30-24-8-7-22(11-18-40(4,5)6)19-28(24)35-32(30)33/h7-8,19-21,23,35H,9-10,12-17H2,1-6H3
InChIKeyOXKUNXBIBBUNOC-UHFFFAOYSA-N
MW573.26 g/mol
LogP6.14
Rot. Bonds2

About 9-chloro-6,6-dimethyl-8-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(2-trimethylsilylethynyl)-5H-benzo[b]carbazol-11-one

9-chloro-6,6-dimethyl-8-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(2-trimethylsilylethynyl)-5H-benzo[b]carbazol-11-one (PubChem CID 166070450) has the molecular formula C33H41ClN4OSi and a molecular weight of 573.26 g/mol. Its IUPAC name is 9-chloro-6,6-dimethyl-8-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(2-trimethylsilylethynyl)-5H-benzo[b]carbazol-11-one.

Molecular Properties

Compound Name9-chloro-6,6-dimethyl-8-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(2-trimethylsilylethynyl)-5H-benzo[b]carbazol-11-one
PubChem CID166070450
Molecular FormulaC33H41ClN4OSi
Molecular Weight573.26 g/mol
Exact Mass572.27
IUPAC Name9-chloro-6,6-dimethyl-8-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(2-trimethylsilylethynyl)-5H-benzo[b]carbazol-11-one
SMILESCN1CCN(C2CCN(c3cc4c(cc3Cl)C(=O)c3c([nH]c5cc(C#C[Si](C)(C)C)ccc35)C4(C)C)CC2)CC1
InChIInChI=1S/C33H41ClN4OSi/c1-33(2)26-21-29(38-12-9-23(10-13-38)37-16-14-36(3)15-17-37)27(34)20-25(26)31(39)30-24-8-7-22(11-18-40(4,5)6)19-28(24)35-32(30)33/h7-8,19-21,23,35H,9-10,12-17H2,1-6H3
InChIKeyOXKUNXBIBBUNOC-UHFFFAOYSA-N
XLogP6.14
TPSA42.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.26
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-ethyl-3,6,6-trimethyl-8-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5H-benzo[b]carbazol-11-one
CID 167699885
3-amino-9-chloro-6,6-dimethyl-8-[4-(oxetan-3-yl)piperazin-1-yl]-5H-benzo[b]carbazol-11-one
CID 70195979
3-(2-cyclopropylethynyl)-9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-5H-benzo[b]carbazol-11-one
CID 171474697
8-(4-cyclopropylpiperazin-1-yl)-6,6-dimethyl-11-oxo-9-prop-1-ynyl-5H-benzo[b]carbazole-3-carbonitrile
CID 66833952
9-bromo-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 66834703
8-(4-cyclopropylpiperazin-1-yl)-3-ethynyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-9-carbonitrile
CID 166070439
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-8-[4-(oxan-4-yl)piperazin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 66834059
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
8-(4-cyclobutylpiperazin-1-yl)-6,6-dimethyl-11-oxo-9-(oxolan-3-yloxy)-5H-benzo[b]carbazole-3-carbonitrile
CID 66834637
8-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 66834399

Frequently Asked Questions

What is the IUPAC name of 9-chloro-6,6-dimethyl-8-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(2-trimethylsilylethynyl)-5H-benzo[b]carbazol-11-one?
The IUPAC name of 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) is 9-chloro-6,6-dimethyl-8-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(2-trimethylsilylethynyl)-5H-benzo[b]carbazol-11-one.
What is the SMILES notation for 9-chloro-6,6-dimethyl-8-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(2-trimethylsilylethynyl)-5H-benzo[b]carbazol-11-one?
The canonical SMILES for 9-chloro-6,6-dimethyl-8-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(2-trimethylsilylethynyl)-5H-benzo[b]carbazol-11-one is CN1CCN(C2CCN(c3cc4c(cc3Cl)C(=O)c3c([nH]c5cc(C#C[Si](C)(C)C)ccc35)C4(C)C)CC2)CC1.
What is the InChIKey of 9-chloro-6,6-dimethyl-8-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(2-trimethylsilylethynyl)-5H-benzo[b]carbazol-11-one?
The InChIKey is OXKUNXBIBBUNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41ClN4OSi/c1-33(2)26-21-29(38-12-9-23(10-13-38)37-16-14-36(3)15-17-37)27(34)20-25(26)31(39)30-24-8-7-22(11-18-40(4,5)6)19-28(24)35-32(30)33/h7-8,19-21,23,35H,9-10,12-17H2,1-6H3.
What are the key properties of 9-chloro-6,6-dimethyl-8-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(2-trimethylsilylethynyl)-5H-benzo[b]carbazol-11-one?
9-chloro-6,6-dimethyl-8-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(2-trimethylsilylethynyl)-5H-benzo[b]carbazol-11-one has a molecular weight of 573.26 g/mol, XLogP of 6.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-6,6-dimethyl-8-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(2-trimethylsilylethynyl)-5H-benzo[b]carbazol-11-one is sourced from PubChem (CID 166070450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).