9-ethyl-6,6-dimethyl-3-(methyliminomethyl)-8-piperazin-1-yl-5H-benzo[b]carbazol-11-one

C26H30N4O — CID 139565120

IUPAC9-ethyl-6,6-dimethyl-3-(methyliminomethyl)-8-piperazin-1-yl-5H-benzo[b]carbazol-11-one
SMILESCCc1cc2c(cc1N1CCNCC1)C(C)(C)c1[nH]c3cc(/C=N/C)ccc3c1C2=O
InChIInChI=1S/C26H30N4O/c1-5-17-13-19-20(14-22(17)30-10-8-28-9-11-30)26(2,3)25-23(24(19)31)18-7-6-16(15-27-4)12-21(18)29-25/h6-7,12-15,28-29H,5,8-11H2,1-4H3/b27-15+
InChIKeySVBFOSZJBZJGTE-JFLMPSFJSA-N
MW414.55 g/mol
LogP4.06
Rot. Bonds3

About 9-ethyl-6,6-dimethyl-3-(methyliminomethyl)-8-piperazin-1-yl-5H-benzo[b]carbazol-11-one

9-ethyl-6,6-dimethyl-3-(methyliminomethyl)-8-piperazin-1-yl-5H-benzo[b]carbazol-11-one (PubChem CID 139565120) has the molecular formula C26H30N4O and a molecular weight of 414.55 g/mol. Its IUPAC name is 9-ethyl-6,6-dimethyl-3-(methyliminomethyl)-8-piperazin-1-yl-5H-benzo[b]carbazol-11-one.

Molecular Properties

Compound Name9-ethyl-6,6-dimethyl-3-(methyliminomethyl)-8-piperazin-1-yl-5H-benzo[b]carbazol-11-one
PubChem CID139565120
Molecular FormulaC26H30N4O
Molecular Weight414.55 g/mol
Exact Mass414.24
IUPAC Name9-ethyl-6,6-dimethyl-3-(methyliminomethyl)-8-piperazin-1-yl-5H-benzo[b]carbazol-11-one
SMILESCCc1cc2c(cc1N1CCNCC1)C(C)(C)c1[nH]c3cc(/C=N/C)ccc3c1C2=O
InChIInChI=1S/C26H30N4O/c1-5-17-13-19-20(14-22(17)30-10-8-28-9-11-30)26(2,3)25-23(24(19)31)18-7-6-16(15-27-4)12-21(18)29-25/h6-7,12-15,28-29H,5,8-11H2,1-4H3/b27-15+
InChIKeySVBFOSZJBZJGTE-JFLMPSFJSA-N
XLogP4.06
TPSA60.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-ethyl-6,6-dimethyl-3-(methyliminomethyl)-8-piperazin-1-yl-5H-benzo[b]carbazol-11-one?
The IUPAC name of 9-ethyl-6,6-dimethyl-3-(methyliminomethyl)-8-piperazin-1-yl-5H-benzo[b]carbazol-11-one (CID 139565120) is 9-ethyl-6,6-dimethyl-3-(methyliminomethyl)-8-piperazin-1-yl-5H-benzo[b]carbazol-11-one.
What is the SMILES notation for 9-ethyl-6,6-dimethyl-3-(methyliminomethyl)-8-piperazin-1-yl-5H-benzo[b]carbazol-11-one?
The canonical SMILES for 9-ethyl-6,6-dimethyl-3-(methyliminomethyl)-8-piperazin-1-yl-5H-benzo[b]carbazol-11-one is CCc1cc2c(cc1N1CCNCC1)C(C)(C)c1[nH]c3cc(/C=N/C)ccc3c1C2=O.
What is the InChIKey of 9-ethyl-6,6-dimethyl-3-(methyliminomethyl)-8-piperazin-1-yl-5H-benzo[b]carbazol-11-one?
The InChIKey is SVBFOSZJBZJGTE-JFLMPSFJSA-N. The full InChI is InChI=1S/C26H30N4O/c1-5-17-13-19-20(14-22(17)30-10-8-28-9-11-30)26(2,3)25-23(24(19)31)18-7-6-16(15-27-4)12-21(18)29-25/h6-7,12-15,28-29H,5,8-11H2,1-4H3/b27-15+.
What are the key properties of 9-ethyl-6,6-dimethyl-3-(methyliminomethyl)-8-piperazin-1-yl-5H-benzo[b]carbazol-11-one?
9-ethyl-6,6-dimethyl-3-(methyliminomethyl)-8-piperazin-1-yl-5H-benzo[b]carbazol-11-one has a molecular weight of 414.55 g/mol, XLogP of 4.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-6,6-dimethyl-3-(methyliminomethyl)-8-piperazin-1-yl-5H-benzo[b]carbazol-11-one is sourced from PubChem (CID 139565120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).