[5-(4-cyanoanilino)-3-methyl-5-oxopentanoyl]-(9-ethylcarbazol-3-yl)-dimethylazanium

C29H31N4O2+ — CID 90300539

IUPAC[5-(4-cyanoanilino)-3-methyl-5-oxopentanoyl]-(9-ethylcarbazol-3-yl)-dimethylazanium
SMILESCCn1c2ccccc2c2cc([N+](C)(C)C(=O)CC(C)CC(=O)Nc3ccc(C#N)cc3)ccc21
InChIInChI=1S/C29H30N4O2/c1-5-32-26-9-7-6-8-24(26)25-18-23(14-15-27(25)32)33(3,4)29(35)17-20(2)16-28(34)31-22-12-10-21(19-30)11-13-22/h6-15,18,20H,5,16-17H2,1-4H3/p+1
InChIKeyPRTOUSODZAECIG-UHFFFAOYSA-O
MW467.59 g/mol
LogP5.83
Rot. Bonds7

About [5-(4-cyanoanilino)-3-methyl-5-oxopentanoyl]-(9-ethylcarbazol-3-yl)-dimethylazanium

[5-(4-cyanoanilino)-3-methyl-5-oxopentanoyl]-(9-ethylcarbazol-3-yl)-dimethylazanium (PubChem CID 90300539) has the molecular formula C29H31N4O2+ and a molecular weight of 467.59 g/mol. Its IUPAC name is [5-(4-cyanoanilino)-3-methyl-5-oxopentanoyl]-(9-ethylcarbazol-3-yl)-dimethylazanium.

Molecular Properties

Compound Name[5-(4-cyanoanilino)-3-methyl-5-oxopentanoyl]-(9-ethylcarbazol-3-yl)-dimethylazanium
PubChem CID90300539
Molecular FormulaC29H31N4O2+
Molecular Weight467.59 g/mol
Exact Mass467.24
IUPAC Name[5-(4-cyanoanilino)-3-methyl-5-oxopentanoyl]-(9-ethylcarbazol-3-yl)-dimethylazanium
SMILESCCn1c2ccccc2c2cc([N+](C)(C)C(=O)CC(C)CC(=O)Nc3ccc(C#N)cc3)ccc21
InChIInChI=1S/C29H30N4O2/c1-5-32-26-9-7-6-8-24(26)25-18-23(14-15-27(25)32)33(3,4)29(35)17-20(2)16-28(34)31-22-12-10-21(19-30)11-13-22/h6-15,18,20H,5,16-17H2,1-4H3/p+1
InChIKeyPRTOUSODZAECIG-UHFFFAOYSA-O
XLogP5.83
TPSA74.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.59
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [5-(4-cyanoanilino)-3-methyl-5-oxopentanoyl]-(9-ethylcarbazol-3-yl)-dimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-cyanophenyl)-N'-(9-ethylcarbazol-3-yl)-3-methylpentanediamide
CID 86729719
N-(4-cyanophenyl)-N'-(9-ethylcarbazol-3-yl)butanediamide
CID 90300485
N-benzyl-N-(4-cyanophenyl)-N'-(9-ethylcarbazol-3-yl)-3-methylpentanediamide
CID 90300497
N-(4-cyanophenyl)-N'-(9-ethylcarbazol-3-yl)-3,3-dimethylpentanediamide
CID 90300464
6-[4-cyano-3-(trifluoromethyl)phenyl]-N-(9-ethylcarbazol-3-yl)-3-methyl-5-oxohexanamide
CID 159935099
N-(9-ethylcarbazol-3-yl)-N'-(2-methoxyethyl)-3-methylpentanediamide
CID 5018445
2-[4-(4-cyanophenyl)phenoxy]-N-(9-ethylcarbazol-3-yl)acetamide
CID 3473107
[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] thiocyanate
CID 74655425
N-(9-ethylcarbazol-3-yl)-3-methyl-N'-[(5-methylfuran-2-yl)methyl]pentanediamide
CID 4269823
N-(4-cyanophenyl)-3-methyl-N'-[9-(2-methylpropyl)-5,6,7,8-tetrahydrocarbazol-3-yl]pentanediamide
CID 86729737
4-[7-(9-ethylcarbazol-3-yl)-4-methyl-7-oxoheptanoyl]benzonitrile
CID 149380829
4-amino-N-(4-cyanophenyl)-3-methylbutanamide
CID 81070999

Frequently Asked Questions

What is the IUPAC name of [5-(4-cyanoanilino)-3-methyl-5-oxopentanoyl]-(9-ethylcarbazol-3-yl)-dimethylazanium?
The IUPAC name of [5-(4-cyanoanilino)-3-methyl-5-oxopentanoyl]-(9-ethylcarbazol-3-yl)-dimethylazanium (CID 90300539) is [5-(4-cyanoanilino)-3-methyl-5-oxopentanoyl]-(9-ethylcarbazol-3-yl)-dimethylazanium.
What is the SMILES notation for [5-(4-cyanoanilino)-3-methyl-5-oxopentanoyl]-(9-ethylcarbazol-3-yl)-dimethylazanium?
The canonical SMILES for [5-(4-cyanoanilino)-3-methyl-5-oxopentanoyl]-(9-ethylcarbazol-3-yl)-dimethylazanium is CCn1c2ccccc2c2cc([N+](C)(C)C(=O)CC(C)CC(=O)Nc3ccc(C#N)cc3)ccc21.
What is the InChIKey of [5-(4-cyanoanilino)-3-methyl-5-oxopentanoyl]-(9-ethylcarbazol-3-yl)-dimethylazanium?
The InChIKey is PRTOUSODZAECIG-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H30N4O2/c1-5-32-26-9-7-6-8-24(26)25-18-23(14-15-27(25)32)33(3,4)29(35)17-20(2)16-28(34)31-22-12-10-21(19-30)11-13-22/h6-15,18,20H,5,16-17H2,1-4H3/p+1.
What are the key properties of [5-(4-cyanoanilino)-3-methyl-5-oxopentanoyl]-(9-ethylcarbazol-3-yl)-dimethylazanium?
[5-(4-cyanoanilino)-3-methyl-5-oxopentanoyl]-(9-ethylcarbazol-3-yl)-dimethylazanium has a molecular weight of 467.59 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-cyanoanilino)-3-methyl-5-oxopentanoyl]-(9-ethylcarbazol-3-yl)-dimethylazanium is sourced from PubChem (CID 90300539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).