1-[4-[9-ethyl-6,6-dimethyl-3-(methyliminomethyl)-11-oxo-5H-benzo[b]carbazol-8-yl]piperazin-1-yl]cyclohexane-1-carbonitrile

C33H39N5O — CID 135211351

IUPAC1-[4-[9-ethyl-6,6-dimethyl-3-(methyliminomethyl)-11-oxo-5H-benzo[b]carbazol-8-yl]piperazin-1-yl]cyclohexane-1-carbonitrile
SMILESCCc1cc2c(cc1N1CCN(C3(C#N)CCCCC3)CC1)C(C)(C)c1[nH]c3cc(/C=N/C)ccc3c1C2=O
InChIInChI=1S/C33H39N5O/c1-5-23-18-25-26(19-28(23)37-13-15-38(16-14-37)33(21-34)11-7-6-8-12-33)32(2,3)31-29(30(25)39)24-10-9-22(20-35-4)17-27(24)36-31/h9-10,17-20,36H,5-8,11-16H2,1-4H3/b35-20+
InChIKeyCATWROQCJUEZGX-JEPNHJGPSA-N
MW521.71 g/mol
LogP6.00
Rot. Bonds4

About 1-[4-[9-ethyl-6,6-dimethyl-3-(methyliminomethyl)-11-oxo-5H-benzo[b]carbazol-8-yl]piperazin-1-yl]cyclohexane-1-carbonitrile

1-[4-[9-ethyl-6,6-dimethyl-3-(methyliminomethyl)-11-oxo-5H-benzo[b]carbazol-8-yl]piperazin-1-yl]cyclohexane-1-carbonitrile (PubChem CID 135211351) has the molecular formula C33H39N5O and a molecular weight of 521.71 g/mol. Its IUPAC name is 1-[4-[9-ethyl-6,6-dimethyl-3-(methyliminomethyl)-11-oxo-5H-benzo[b]carbazol-8-yl]piperazin-1-yl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-[9-ethyl-6,6-dimethyl-3-(methyliminomethyl)-11-oxo-5H-benzo[b]carbazol-8-yl]piperazin-1-yl]cyclohexane-1-carbonitrile
PubChem CID135211351
Molecular FormulaC33H39N5O
Molecular Weight521.71 g/mol
Exact Mass521.32
IUPAC Name1-[4-[9-ethyl-6,6-dimethyl-3-(methyliminomethyl)-11-oxo-5H-benzo[b]carbazol-8-yl]piperazin-1-yl]cyclohexane-1-carbonitrile
SMILESCCc1cc2c(cc1N1CCN(C3(C#N)CCCCC3)CC1)C(C)(C)c1[nH]c3cc(/C=N/C)ccc3c1C2=O
InChIInChI=1S/C33H39N5O/c1-5-23-18-25-26(19-28(23)37-13-15-38(16-14-37)33(21-34)11-7-6-8-12-33)32(2,3)31-29(30(25)39)24-10-9-22(20-35-4)17-27(24)36-31/h9-10,17-20,36H,5-8,11-16H2,1-4H3/b35-20+
InChIKeyCATWROQCJUEZGX-JEPNHJGPSA-N
XLogP6.00
TPSA75.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.71
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-[4-[9-ethyl-6,6-dimethyl-3-(methyliminomethyl)-11-oxo-5H-benzo[b]carbazol-8-yl]piperazin-1-yl]cyclohexane-1-carbonitrile?
The IUPAC name of 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) is 1-[4-[9-ethyl-6,6-dimethyl-3-(methyliminomethyl)-11-oxo-5H-benzo[b]carbazol-8-yl]piperazin-1-yl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[4-[9-ethyl-6,6-dimethyl-3-(methyliminomethyl)-11-oxo-5H-benzo[b]carbazol-8-yl]piperazin-1-yl]cyclohexane-1-carbonitrile?
The canonical SMILES for 1-[4-[9-ethyl-6,6-dimethyl-3-(methyliminomethyl)-11-oxo-5H-benzo[b]carbazol-8-yl]piperazin-1-yl]cyclohexane-1-carbonitrile is CCc1cc2c(cc1N1CCN(C3(C#N)CCCCC3)CC1)C(C)(C)c1[nH]c3cc(/C=N/C)ccc3c1C2=O.
What is the InChIKey of 1-[4-[9-ethyl-6,6-dimethyl-3-(methyliminomethyl)-11-oxo-5H-benzo[b]carbazol-8-yl]piperazin-1-yl]cyclohexane-1-carbonitrile?
The InChIKey is CATWROQCJUEZGX-JEPNHJGPSA-N. The full InChI is InChI=1S/C33H39N5O/c1-5-23-18-25-26(19-28(23)37-13-15-38(16-14-37)33(21-34)11-7-6-8-12-33)32(2,3)31-29(30(25)39)24-10-9-22(20-35-4)17-27(24)36-31/h9-10,17-20,36H,5-8,11-16H2,1-4H3/b35-20+.
What are the key properties of 1-[4-[9-ethyl-6,6-dimethyl-3-(methyliminomethyl)-11-oxo-5H-benzo[b]carbazol-8-yl]piperazin-1-yl]cyclohexane-1-carbonitrile?
1-[4-[9-ethyl-6,6-dimethyl-3-(methyliminomethyl)-11-oxo-5H-benzo[b]carbazol-8-yl]piperazin-1-yl]cyclohexane-1-carbonitrile has a molecular weight of 521.71 g/mol, XLogP of 6.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[9-ethyl-6,6-dimethyl-3-(methyliminomethyl)-11-oxo-5H-benzo[b]carbazol-8-yl]piperazin-1-yl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 135211351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).