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

C26H26N4O5 — CID 2152320

IUPACethyl 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
SMILESCCCCn1/c(=N/C(=O)c2cccc(OC)c2)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21
InChIInChI=1S/C26H26N4O5/c1-4-6-13-30-22-19(25(32)29-14-8-7-12-21(29)27-22)16-20(26(33)35-5-2)23(30)28-24(31)17-10-9-11-18(15-17)34-3/h7-12,14-16H,4-6,13H2,1-3H3/b28-23+
InChIKeyQTZBJFHLFLAFJI-WEMUOSSPSA-N
MW474.52 g/mol
LogP3.38
Rot. Bonds7

About 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

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 (PubChem CID 2152320) has the molecular formula C26H26N4O5 and a molecular weight of 474.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID2152320
Molecular FormulaC26H26N4O5
Molecular Weight474.52 g/mol
Exact Mass474.19
IUPAC Nameethyl 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
SMILESCCCCn1/c(=N/C(=O)c2cccc(OC)c2)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21
InChIInChI=1S/C26H26N4O5/c1-4-6-13-30-22-19(25(32)29-14-8-7-12-21(29)27-22)16-20(26(33)35-5-2)23(30)28-24(31)17-10-9-11-18(15-17)34-3/h7-12,14-16H,4-6,13H2,1-3H3/b28-23+
InChIKeyQTZBJFHLFLAFJI-WEMUOSSPSA-N
XLogP3.38
TPSA104.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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 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-(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-(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 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-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 6-(1-benzofuran-2-carbonylimino)-7-butyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 2155922
ethyl 7-butyl-6-(2,5-dichlorobenzoyl)imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 2152340
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-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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCn1/c(=N/C(=O)c2cccc(OC)c2)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21.
What is the InChIKey of 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?
The InChIKey is QTZBJFHLFLAFJI-WEMUOSSPSA-N. The full InChI is InChI=1S/C26H26N4O5/c1-4-6-13-30-22-19(25(32)29-14-8-7-12-21(29)27-22)16-20(26(33)35-5-2)23(30)28-24(31)17-10-9-11-18(15-17)34-3/h7-12,14-16H,4-6,13H2,1-3H3/b28-23+.
What are the key properties of 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?
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 has a molecular weight of 474.52 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 2152320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).