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

C25H24N4O5 — CID 2160901

IUPACethyl 6-(3-methoxybenzoyl)imino-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
SMILESCCCn1/c(=N/C(=O)c2cccc(OC)c2)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21
InChIInChI=1S/C25H24N4O5/c1-4-12-29-21-18(24(31)28-13-7-6-11-20(28)26-21)15-19(25(32)34-5-2)22(29)27-23(30)16-9-8-10-17(14-16)33-3/h6-11,13-15H,4-5,12H2,1-3H3/b27-22+
InChIKeyPHVLXCQDMTUTQK-HPNDGRJYSA-N
MW460.49 g/mol
LogP2.99
Rot. Bonds6

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

ethyl 6-(3-methoxybenzoyl)imino-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (PubChem CID 2160901) has the molecular formula C25H24N4O5 and a molecular weight of 460.49 g/mol. Its IUPAC name is ethyl 6-(3-methoxybenzoyl)imino-2-oxo-7-propyl-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-methoxybenzoyl)imino-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
PubChem CID2160901
Molecular FormulaC25H24N4O5
Molecular Weight460.49 g/mol
Exact Mass460.17
IUPAC Nameethyl 6-(3-methoxybenzoyl)imino-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
SMILESCCCn1/c(=N/C(=O)c2cccc(OC)c2)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21
InChIInChI=1S/C25H24N4O5/c1-4-12-29-21-18(24(31)28-13-7-6-11-20(28)26-21)15-19(25(32)34-5-2)22(29)27-23(30)16-9-8-10-17(14-16)33-3/h6-11,13-15H,4-5,12H2,1-3H3/b27-22+
InChIKeyPHVLXCQDMTUTQK-HPNDGRJYSA-N
XLogP2.99
TPSA104.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 52.99
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-methoxybenzoyl)imino-2-oxo-7-propyl-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 7-butyl-6-(3-methoxybenzoyl)imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 2152320
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-(3-methoxybenzoyl)imino-2-oxo-7-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 2058475
ethyl 6-(3,5-dimethylbenzoyl)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 2058044
ethyl 7-butyl-6-(3-methylbenzoyl)imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 2058499
ethyl 6-(4-tert-butylbenzoyl)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 2058042
ethyl 6-(4-methoxybenzoyl)imino-7-(2-methylpropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 2152355
ethyl 6-[3,5-bis(trifluoromethyl)benzoyl]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 2155908
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-chlorobenzoyl)imino-2-oxo-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 3676276
ethyl 6-(4-chlorobenzoyl)imino-2-oxo-7-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 2030267
ethyl 2-oxo-7-propyl-6-[2-(trifluoromethyl)benzoyl]imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 2160903

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(3-methoxybenzoyl)imino-2-oxo-7-propyl-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-methoxybenzoyl)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 2160901) is ethyl 6-(3-methoxybenzoyl)imino-2-oxo-7-propyl-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-methoxybenzoyl)imino-2-oxo-7-propyl-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-methoxybenzoyl)imino-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is CCCn1/c(=N/C(=O)c2cccc(OC)c2)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21.
What is the InChIKey of ethyl 6-(3-methoxybenzoyl)imino-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
The InChIKey is PHVLXCQDMTUTQK-HPNDGRJYSA-N. The full InChI is InChI=1S/C25H24N4O5/c1-4-12-29-21-18(24(31)28-13-7-6-11-20(28)26-21)15-19(25(32)34-5-2)22(29)27-23(30)16-9-8-10-17(14-16)33-3/h6-11,13-15H,4-5,12H2,1-3H3/b27-22+.
What are the key properties of ethyl 6-(3-methoxybenzoyl)imino-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
ethyl 6-(3-methoxybenzoyl)imino-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate has a molecular weight of 460.49 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(3-methoxybenzoyl)imino-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is sourced from PubChem (CID 2160901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).