8-(4-cyclobutylpiperazin-1-yl)-6,6,9-trimethyl-3-(methyliminomethyl)-5H-benzo[b]carbazol-11-one

C29H34N4O — CID 134375553

IUPAC8-(4-cyclobutylpiperazin-1-yl)-6,6,9-trimethyl-3-(methyliminomethyl)-5H-benzo[b]carbazol-11-one
SMILESC/N=C/c1ccc2c3c([nH]c2c1)C(C)(C)c1cc(N2CCN(C4CCC4)CC2)c(C)cc1C3=O
InChIInChI=1S/C29H34N4O/c1-18-14-22-23(16-25(18)33-12-10-32(11-13-33)20-6-5-7-20)29(2,3)28-26(27(22)34)21-9-8-19(17-30-4)15-24(21)31-28/h8-9,14-17,20,31H,5-7,10-13H2,1-4H3/b30-17+
InChIKeyWJGQXVLIJYVHJK-OCSSWDANSA-N
MW454.62 g/mol
LogP5.07
Rot. Bonds3

About 8-(4-cyclobutylpiperazin-1-yl)-6,6,9-trimethyl-3-(methyliminomethyl)-5H-benzo[b]carbazol-11-one

8-(4-cyclobutylpiperazin-1-yl)-6,6,9-trimethyl-3-(methyliminomethyl)-5H-benzo[b]carbazol-11-one (PubChem CID 134375553) has the molecular formula C29H34N4O and a molecular weight of 454.62 g/mol. Its IUPAC name is 8-(4-cyclobutylpiperazin-1-yl)-6,6,9-trimethyl-3-(methyliminomethyl)-5H-benzo[b]carbazol-11-one.

Molecular Properties

Compound Name8-(4-cyclobutylpiperazin-1-yl)-6,6,9-trimethyl-3-(methyliminomethyl)-5H-benzo[b]carbazol-11-one
PubChem CID134375553
Molecular FormulaC29H34N4O
Molecular Weight454.62 g/mol
Exact Mass454.27
IUPAC Name8-(4-cyclobutylpiperazin-1-yl)-6,6,9-trimethyl-3-(methyliminomethyl)-5H-benzo[b]carbazol-11-one
SMILESC/N=C/c1ccc2c3c([nH]c2c1)C(C)(C)c1cc(N2CCN(C4CCC4)CC2)c(C)cc1C3=O
InChIInChI=1S/C29H34N4O/c1-18-14-22-23(16-25(18)33-12-10-32(11-13-33)20-6-5-7-20)29(2,3)28-26(27(22)34)21-9-8-19(17-30-4)15-24(21)31-28/h8-9,14-17,20,31H,5-7,10-13H2,1-4H3/b30-17+
InChIKeyWJGQXVLIJYVHJK-OCSSWDANSA-N
XLogP5.07
TPSA51.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.62
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

8-(4-cyclobutylpiperazin-1-yl)-9-ethyl-6,6-dimethyl-3-(methyliminomethyl)-5H-benzo[b]carbazol-11-one
CID 135211224
8-[4-(4,4-difluoropiperidin-1-yl)piperidin-1-yl]-9-ethyl-6,6-dimethyl-3-(methyliminomethyl)-5H-benzo[b]carbazol-11-one
CID 167193458
9-ethyl-6,6-dimethyl-3-(methyliminomethyl)-8-piperazin-1-yl-5H-benzo[b]carbazol-11-one
CID 139565120
9-ethyl-6,6-dimethyl-3-(methyliminomethyl)-8-morpholin-4-yl-5H-benzo[b]carbazol-11-one
CID 167193340
9-ethyl-8-[4-(1-ethylcyclobutyl)piperazin-1-yl]-6,6-dimethyl-3-(methyliminomethyl)-5H-benzo[b]carbazol-11-one
CID 167193795
1-[4-[9-ethyl-6,6-dimethyl-3-(methyliminomethyl)-11-oxo-5H-benzo[b]carbazol-8-yl]piperazin-1-yl]cyclohexane-1-carbonitrile
CID 135211351
9-ethyl-3,6,6-trimethyl-8-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5H-benzo[b]carbazol-11-one
CID 167699885
6,6-dimethyl-3-(methyliminomethyl)-9-(1-methylpyrazol-4-yl)-8-morpholin-4-yl-5H-benzo[b]carbazol-11-one
CID 135211035
8-(4-cyclopropylpiperazin-1-yl)-3-ethynyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-9-carbonitrile
CID 166070439
8-(4-cyclopropylpiperazin-1-yl)-6,6-dimethyl-11-oxo-9-prop-1-ynyl-5H-benzo[b]carbazole-3-carbonitrile
CID 66833952
tert-butyl 4-[9-(dimethylaminosulfanyl)-6,6-dimethyl-3-(methyliminomethyl)-11-oxo-5H-benzo[b]carbazol-8-yl]piperazine-1-carboxylate
CID 134375416
3-bromo-8-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-9-carbonitrile
CID 166070456

Frequently Asked Questions

What is the IUPAC name of 8-(4-cyclobutylpiperazin-1-yl)-6,6,9-trimethyl-3-(methyliminomethyl)-5H-benzo[b]carbazol-11-one?
The IUPAC name of 8-(4-cyclobutylpiperazin-1-yl)-6,6,9-trimethyl-3-(methyliminomethyl)-5H-benzo[b]carbazol-11-one (CID 134375553) is 8-(4-cyclobutylpiperazin-1-yl)-6,6,9-trimethyl-3-(methyliminomethyl)-5H-benzo[b]carbazol-11-one.
What is the SMILES notation for 8-(4-cyclobutylpiperazin-1-yl)-6,6,9-trimethyl-3-(methyliminomethyl)-5H-benzo[b]carbazol-11-one?
The canonical SMILES for 8-(4-cyclobutylpiperazin-1-yl)-6,6,9-trimethyl-3-(methyliminomethyl)-5H-benzo[b]carbazol-11-one is C/N=C/c1ccc2c3c([nH]c2c1)C(C)(C)c1cc(N2CCN(C4CCC4)CC2)c(C)cc1C3=O.
What is the InChIKey of 8-(4-cyclobutylpiperazin-1-yl)-6,6,9-trimethyl-3-(methyliminomethyl)-5H-benzo[b]carbazol-11-one?
The InChIKey is WJGQXVLIJYVHJK-OCSSWDANSA-N. The full InChI is InChI=1S/C29H34N4O/c1-18-14-22-23(16-25(18)33-12-10-32(11-13-33)20-6-5-7-20)29(2,3)28-26(27(22)34)21-9-8-19(17-30-4)15-24(21)31-28/h8-9,14-17,20,31H,5-7,10-13H2,1-4H3/b30-17+.
What are the key properties of 8-(4-cyclobutylpiperazin-1-yl)-6,6,9-trimethyl-3-(methyliminomethyl)-5H-benzo[b]carbazol-11-one?
8-(4-cyclobutylpiperazin-1-yl)-6,6,9-trimethyl-3-(methyliminomethyl)-5H-benzo[b]carbazol-11-one has a molecular weight of 454.62 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-cyclobutylpiperazin-1-yl)-6,6,9-trimethyl-3-(methyliminomethyl)-5H-benzo[b]carbazol-11-one is sourced from PubChem (CID 134375553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).