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

C26H26N4O4 — CID 2058499

IUPACethyl 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
SMILESCCCCn1/c(=N/C(=O)c2cccc(C)c2)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21
InChIInChI=1S/C26H26N4O4/c1-4-6-13-30-22-19(25(32)29-14-8-7-12-21(29)27-22)16-20(26(33)34-5-2)23(30)28-24(31)18-11-9-10-17(3)15-18/h7-12,14-16H,4-6,13H2,1-3H3/b28-23+
InChIKeyMWAGMJIFEURZAJ-WEMUOSSPSA-N
MW458.52 g/mol
LogP3.68
Rot. Bonds6

About 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

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 (PubChem CID 2058499) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID2058499
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC Nameethyl 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
SMILESCCCCn1/c(=N/C(=O)c2cccc(C)c2)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21
InChIInChI=1S/C26H26N4O4/c1-4-6-13-30-22-19(25(32)29-14-8-7-12-21(29)27-22)16-20(26(33)34-5-2)23(30)28-24(31)18-11-9-10-17(3)15-18/h7-12,14-16H,4-6,13H2,1-3H3/b28-23+
InChIKeyMWAGMJIFEURZAJ-WEMUOSSPSA-N
XLogP3.68
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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-(3,5-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-(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-(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 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 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 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-(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-(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-[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 6-(1,3-benzodioxole-5-carbonylimino)-7-(3-ethoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 3775948
ethyl 6-(2-bromobenzoyl)imino-7-(3-methoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 2152437

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCn1/c(=N/C(=O)c2cccc(C)c2)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21.
What is the InChIKey of 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?
The InChIKey is MWAGMJIFEURZAJ-WEMUOSSPSA-N. The full InChI is InChI=1S/C26H26N4O4/c1-4-6-13-30-22-19(25(32)29-14-8-7-12-21(29)27-22)16-20(26(33)34-5-2)23(30)28-24(31)18-11-9-10-17(3)15-18/h7-12,14-16H,4-6,13H2,1-3H3/b28-23+.
What are the key properties of 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?
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 has a molecular weight of 458.52 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 2058499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).