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

C25H24N4O5 — CID 2058475

IUPACethyl 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
SMILESCCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C(C)C)/c1=N\C(=O)c1cccc(OC)c1
InChIInChI=1S/C25H24N4O5/c1-5-34-25(32)19-14-18-21(26-20-11-6-7-12-28(20)24(18)31)29(15(2)3)22(19)27-23(30)16-9-8-10-17(13-16)33-4/h6-15H,5H2,1-4H3/b27-22-
InChIKeyWJEVHUUTFYJJKW-QYQHSDTDSA-N
MW460.49 g/mol
LogP3.16
Rot. Bonds5

About 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

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 (PubChem CID 2058475) 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-propan-2-yl-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-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
PubChem CID2058475
Molecular FormulaC25H24N4O5
Molecular Weight460.49 g/mol
Exact Mass460.17
IUPAC Nameethyl 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
SMILESCCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C(C)C)/c1=N\C(=O)c1cccc(OC)c1
InChIInChI=1S/C25H24N4O5/c1-5-34-25(32)19-14-18-21(26-20-11-6-7-12-28(20)24(18)31)29(15(2)3)22(19)27-23(30)16-9-8-10-17(13-16)33-4/h6-15H,5H2,1-4H3/b27-22-
InChIKeyWJEVHUUTFYJJKW-QYQHSDTDSA-N
XLogP3.16
TPSA104.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 53.16
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-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C(C)C)/c1=N\C(=O)c1cccc(OC)c1.
What is the InChIKey of 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?
The InChIKey is WJEVHUUTFYJJKW-QYQHSDTDSA-N. The full InChI is InChI=1S/C25H24N4O5/c1-5-34-25(32)19-14-18-21(26-20-11-6-7-12-28(20)24(18)31)29(15(2)3)22(19)27-23(30)16-9-8-10-17(13-16)33-4/h6-15H,5H2,1-4H3/b27-22-.
What are the key properties of 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?
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 has a molecular weight of 460.49 g/mol, XLogP of 3.16, 5 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-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is sourced from PubChem (CID 2058475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).