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

C21H19N5O2 — CID 4503487

IUPAC6-imino-N,11-dimethyl-7-(4-methylphenyl)-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)NC)cc2c(=O)n3cccc(C)c3nc2n1-c1ccc(C)cc1
InChIInChI=1S/C21H19N5O2/c1-12-6-8-14(9-7-12)26-17(22)15(20(27)23-3)11-16-19(26)24-18-13(2)5-4-10-25(18)21(16)28/h4-11,22H,1-3H3,(H,23,27)/b22-17+
InChIKeyDKJMHSIVIMKMHT-OQKWZONESA-N
MW373.42 g/mol
LogP2.09
Rot. Bonds2

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

6-imino-N,11-dimethyl-7-(4-methylphenyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 4503487) has the molecular formula C21H19N5O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is 6-imino-N,11-dimethyl-7-(4-methylphenyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.

Molecular Properties

Compound Name6-imino-N,11-dimethyl-7-(4-methylphenyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID4503487
Molecular FormulaC21H19N5O2
Molecular Weight373.42 g/mol
Exact Mass373.15
IUPAC Name6-imino-N,11-dimethyl-7-(4-methylphenyl)-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)NC)cc2c(=O)n3cccc(C)c3nc2n1-c1ccc(C)cc1
InChIInChI=1S/C21H19N5O2/c1-12-6-8-14(9-7-12)26-17(22)15(20(27)23-3)11-16-19(26)24-18-13(2)5-4-10-25(18)21(16)28/h4-11,22H,1-3H3,(H,23,27)/b22-17+
InChIKeyDKJMHSIVIMKMHT-OQKWZONESA-N
XLogP2.09
TPSA92.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

6-imino-N,11-dimethyl-2-oxo-7-phenyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 4510059
N-ethyl-6-imino-11-methyl-2-oxo-7-phenyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 4510061
N-cyclopentyl-6-imino-11-methyl-2-oxo-7-phenyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 4510680
6-imino-N,11-dimethyl-2-oxo-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 1283812
6-imino-11-methyl-5-(4-methylpiperazine-1-carbonyl)-7-phenyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
CID 4510683
6-imino-11-methyl-N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-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 18822165
N-benzyl-6-imino-11-methyl-2-oxo-7-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 1080191
7-[(2S)-butan-2-yl]-N-ethyl-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 1050214
N-cyclohexyl-6-imino-7,11-dimethyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 1236735
6-imino-7,11-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 18822078
7-benzyl-6-imino-11-methyl-2-oxo-N-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 3743585
6-imino-11-methyl-2-oxo-7-pentyl-N-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 18822470

Frequently Asked Questions

What is the IUPAC name of 6-imino-N,11-dimethyl-7-(4-methylphenyl)-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 6-imino-N,11-dimethyl-7-(4-methylphenyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 4503487) is 6-imino-N,11-dimethyl-7-(4-methylphenyl)-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 6-imino-N,11-dimethyl-7-(4-methylphenyl)-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 6-imino-N,11-dimethyl-7-(4-methylphenyl)-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)NC)cc2c(=O)n3cccc(C)c3nc2n1-c1ccc(C)cc1.
What is the InChIKey of 6-imino-N,11-dimethyl-7-(4-methylphenyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The InChIKey is DKJMHSIVIMKMHT-OQKWZONESA-N. The full InChI is InChI=1S/C21H19N5O2/c1-12-6-8-14(9-7-12)26-17(22)15(20(27)23-3)11-16-19(26)24-18-13(2)5-4-10-25(18)21(16)28/h4-11,22H,1-3H3,(H,23,27)/b22-17+.
What are the key properties of 6-imino-N,11-dimethyl-7-(4-methylphenyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
6-imino-N,11-dimethyl-7-(4-methylphenyl)-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 373.42 g/mol, XLogP of 2.09, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imino-N,11-dimethyl-7-(4-methylphenyl)-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 4503487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).