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

C27H28N4O4 — CID 2016671

IUPACethyl 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
SMILESCCCCn1/c(=N/C(=O)c2ccccc2C)c(C(=O)OCC)cc2c(=O)n3cccc(C)c3nc21
InChIInChI=1S/C27H28N4O4/c1-5-7-14-30-23-20(26(33)31-15-10-12-18(4)22(31)28-23)16-21(27(34)35-6-2)24(30)29-25(32)19-13-9-8-11-17(19)3/h8-13,15-16H,5-7,14H2,1-4H3/b29-24+
InChIKeyNQSCMVHFUCQBLF-RMLRFSFXSA-N
MW472.55 g/mol
LogP3.98
Rot. Bonds6

About 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

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 (PubChem CID 2016671) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID2016671
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC Nameethyl 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
SMILESCCCCn1/c(=N/C(=O)c2ccccc2C)c(C(=O)OCC)cc2c(=O)n3cccc(C)c3nc21
InChIInChI=1S/C27H28N4O4/c1-5-7-14-30-23-20(26(33)31-15-10-12-18(4)22(31)28-23)16-21(27(34)35-6-2)24(30)29-25(32)19-13-9-8-11-17(19)3/h8-13,15-16H,5-7,14H2,1-4H3/b29-24+
InChIKeyNQSCMVHFUCQBLF-RMLRFSFXSA-N
XLogP3.98
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.98
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-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCn1/c(=N/C(=O)c2ccccc2C)c(C(=O)OCC)cc2c(=O)n3cccc(C)c3nc21.
What is the InChIKey of 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?
The InChIKey is NQSCMVHFUCQBLF-RMLRFSFXSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-5-7-14-30-23-20(26(33)31-15-10-12-18(4)22(31)28-23)16-21(27(34)35-6-2)24(30)29-25(32)19-13-9-8-11-17(19)3/h8-13,15-16H,5-7,14H2,1-4H3/b29-24+.
What are the key properties of 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?
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 has a molecular weight of 472.55 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 2016671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).