N-cyclohexyl-6-imino-7-[(4-methylphenyl)methyl]-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

C26H27N5O2 — CID 3817300

IUPACN-cyclohexyl-6-imino-7-[(4-methylphenyl)methyl]-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
SMILES[H]/N=c1\c(C(=O)NC2CCCCC2)cc2c(=O)n3ccccc3nc2n1Cc1ccc(C)cc1
InChIInChI=1S/C26H27N5O2/c1-17-10-12-18(13-11-17)16-31-23(27)20(25(32)28-19-7-3-2-4-8-19)15-21-24(31)29-22-9-5-6-14-30(22)26(21)33/h5-6,9-15,19,27H,2-4,7-8,16H2,1H3,(H,28,32)/b27-23+
InChIKeyOBPNNDXEZPCBDG-SLEBQGDGSA-N
MW441.54 g/mol
LogP3.55
Rot. Bonds4

About N-cyclohexyl-6-imino-7-[(4-methylphenyl)methyl]-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

N-cyclohexyl-6-imino-7-[(4-methylphenyl)methyl]-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 3817300) has the molecular formula C26H27N5O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is N-cyclohexyl-6-imino-7-[(4-methylphenyl)methyl]-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-6-imino-7-[(4-methylphenyl)methyl]-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID3817300
Molecular FormulaC26H27N5O2
Molecular Weight441.54 g/mol
Exact Mass441.22
IUPAC NameN-cyclohexyl-6-imino-7-[(4-methylphenyl)methyl]-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
SMILES[H]/N=c1\c(C(=O)NC2CCCCC2)cc2c(=O)n3ccccc3nc2n1Cc1ccc(C)cc1
InChIInChI=1S/C26H27N5O2/c1-17-10-12-18(13-11-17)16-31-23(27)20(25(32)28-19-7-3-2-4-8-19)15-21-24(31)29-22-9-5-6-14-30(22)26(21)33/h5-6,9-15,19,27H,2-4,7-8,16H2,1H3,(H,28,32)/b27-23+
InChIKeyOBPNNDXEZPCBDG-SLEBQGDGSA-N
XLogP3.55
TPSA92.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze N-cyclohexyl-6-imino-7-[(4-methylphenyl)methyl]-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-6-imino-7-[(4-methylphenyl)methyl]-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The IUPAC name of N-cyclohexyl-6-imino-7-[(4-methylphenyl)methyl]-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 3817300) is N-cyclohexyl-6-imino-7-[(4-methylphenyl)methyl]-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.
What is the SMILES notation for N-cyclohexyl-6-imino-7-[(4-methylphenyl)methyl]-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The canonical SMILES for N-cyclohexyl-6-imino-7-[(4-methylphenyl)methyl]-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is [H]/N=c1\c(C(=O)NC2CCCCC2)cc2c(=O)n3ccccc3nc2n1Cc1ccc(C)cc1.
What is the InChIKey of N-cyclohexyl-6-imino-7-[(4-methylphenyl)methyl]-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The InChIKey is OBPNNDXEZPCBDG-SLEBQGDGSA-N. The full InChI is InChI=1S/C26H27N5O2/c1-17-10-12-18(13-11-17)16-31-23(27)20(25(32)28-19-7-3-2-4-8-19)15-21-24(31)29-22-9-5-6-14-30(22)26(21)33/h5-6,9-15,19,27H,2-4,7-8,16H2,1H3,(H,28,32)/b27-23+.
What are the key properties of N-cyclohexyl-6-imino-7-[(4-methylphenyl)methyl]-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
N-cyclohexyl-6-imino-7-[(4-methylphenyl)methyl]-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide has a molecular weight of 441.54 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-6-imino-7-[(4-methylphenyl)methyl]-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is sourced from PubChem (CID 3817300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).