ethyl 6-(3,4-dimethylbenzoyl)imino-7-(2-methoxyethyl)-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate

C27H28N4O5 — CID 2012120

IUPACethyl 6-(3,4-dimethylbenzoyl)imino-7-(2-methoxyethyl)-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
SMILESCCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCOC)/c1=N/C(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C27H28N4O5/c1-6-36-27(34)21-15-20-23(28-22-17(3)8-7-11-31(22)26(20)33)30(12-13-35-5)24(21)29-25(32)19-10-9-16(2)18(4)14-19/h7-11,14-15H,6,12-13H2,1-5H3/b29-24+
InChIKeyBLOYCQSTGWCHLT-RMLRFSFXSA-N
MW488.54 g/mol
LogP3.14
Rot. Bonds6

About ethyl 6-(3,4-dimethylbenzoyl)imino-7-(2-methoxyethyl)-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate

ethyl 6-(3,4-dimethylbenzoyl)imino-7-(2-methoxyethyl)-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (PubChem CID 2012120) has the molecular formula C27H28N4O5 and a molecular weight of 488.54 g/mol. Its IUPAC name is ethyl 6-(3,4-dimethylbenzoyl)imino-7-(2-methoxyethyl)-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(3,4-dimethylbenzoyl)imino-7-(2-methoxyethyl)-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
PubChem CID2012120
Molecular FormulaC27H28N4O5
Molecular Weight488.54 g/mol
Exact Mass488.21
IUPAC Nameethyl 6-(3,4-dimethylbenzoyl)imino-7-(2-methoxyethyl)-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
SMILESCCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCOC)/c1=N/C(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C27H28N4O5/c1-6-36-27(34)21-15-20-23(28-22-17(3)8-7-11-31(22)26(20)33)30(12-13-35-5)24(21)29-25(32)19-10-9-16(2)18(4)14-19/h7-11,14-15H,6,12-13H2,1-5H3/b29-24+
InChIKeyBLOYCQSTGWCHLT-RMLRFSFXSA-N
XLogP3.14
TPSA104.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 6-(3,4-dimethylbenzoyl)imino-7-(2-methoxyethyl)-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate 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

ethyl 6-(4-tert-butylbenzoyl)imino-7-(2-methoxyethyl)-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 2044424
ethyl 6-(3,5-dimethoxybenzoyl)imino-7-(2-methoxyethyl)-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 3379222
ethyl 11-methyl-6-(4-methylbenzoyl)imino-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 2008816
ethyl 6-(4-fluorobenzoyl)imino-11-methyl-2-oxo-7-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 2026914
ethyl 6-(4-ethoxybenzoyl)imino-11-methyl-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 2014066
ethyl 6-(3-fluorobenzoyl)imino-11-methyl-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 2024770
ethyl 7-butyl-11-methyl-6-(2-methylbenzoyl)imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 2016671
ethyl 11-methyl-2-oxo-7-pentyl-6-(pyridine-3-carbonylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 2030910
ethyl 6-acetylimino-11-methyl-2-oxo-7-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 3814953
ethyl 7-(2-methoxyethyl)-2-oxo-6-(pyridine-3-carbonylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 2158286
ethyl 6-(3-methoxybenzoyl)imino-7-(2-methoxyethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 2152397
ethyl 6-(2-bromobenzoyl)imino-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 2019251

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(3,4-dimethylbenzoyl)imino-7-(2-methoxyethyl)-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
The IUPAC name of ethyl 6-(3,4-dimethylbenzoyl)imino-7-(2-methoxyethyl)-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (CID 2012120) is ethyl 6-(3,4-dimethylbenzoyl)imino-7-(2-methoxyethyl)-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate.
What is the SMILES notation for ethyl 6-(3,4-dimethylbenzoyl)imino-7-(2-methoxyethyl)-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
The canonical SMILES for ethyl 6-(3,4-dimethylbenzoyl)imino-7-(2-methoxyethyl)-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCOC)/c1=N/C(=O)c1ccc(C)c(C)c1.
What is the InChIKey of ethyl 6-(3,4-dimethylbenzoyl)imino-7-(2-methoxyethyl)-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
The InChIKey is BLOYCQSTGWCHLT-RMLRFSFXSA-N. The full InChI is InChI=1S/C27H28N4O5/c1-6-36-27(34)21-15-20-23(28-22-17(3)8-7-11-31(22)26(20)33)30(12-13-35-5)24(21)29-25(32)19-10-9-16(2)18(4)14-19/h7-11,14-15H,6,12-13H2,1-5H3/b29-24+.
What are the key properties of ethyl 6-(3,4-dimethylbenzoyl)imino-7-(2-methoxyethyl)-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
ethyl 6-(3,4-dimethylbenzoyl)imino-7-(2-methoxyethyl)-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate has a molecular weight of 488.54 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(3,4-dimethylbenzoyl)imino-7-(2-methoxyethyl)-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is sourced from PubChem (CID 2012120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).