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

C27H22N4O5 — CID 23964912

IUPACethyl 7-methyl-6-(2-naphthalen-2-yloxyacetyl)imino-2-oxo-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)/c1=N\C(=O)COc1ccc2ccccc2c1
InChIInChI=1S/C27H22N4O5/c1-3-35-27(34)21-15-20-24(28-22-10-6-7-13-31(22)26(20)33)30(2)25(21)29-23(32)16-36-19-12-11-17-8-4-5-9-18(17)14-19/h4-15H,3,16H2,1-2H3/b29-25-
InChIKeyRNQZKOICVMAWRX-GNVQSUKOSA-N
MW482.50 g/mol
LogP3.02
Rot. Bonds5

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

ethyl 7-methyl-6-(2-naphthalen-2-yloxyacetyl)imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (PubChem CID 23964912) has the molecular formula C27H22N4O5 and a molecular weight of 482.50 g/mol. Its IUPAC name is ethyl 7-methyl-6-(2-naphthalen-2-yloxyacetyl)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-methyl-6-(2-naphthalen-2-yloxyacetyl)imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
PubChem CID23964912
Molecular FormulaC27H22N4O5
Molecular Weight482.50 g/mol
Exact Mass482.16
IUPAC Nameethyl 7-methyl-6-(2-naphthalen-2-yloxyacetyl)imino-2-oxo-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)/c1=N\C(=O)COc1ccc2ccccc2c1
InChIInChI=1S/C27H22N4O5/c1-3-35-27(34)21-15-20-24(28-22-10-6-7-13-31(22)26(20)33)30(2)25(21)29-23(32)16-36-19-12-11-17-8-4-5-9-18(17)14-19/h4-15H,3,16H2,1-2H3/b29-25-
InChIKeyRNQZKOICVMAWRX-GNVQSUKOSA-N
XLogP3.02
TPSA104.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.50
LogP ≤ 53.02
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-methyl-6-(2-naphthalen-2-yloxyacetyl)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-methyl-6-(2-naphthalen-2-yloxyacetyl)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-methyl-6-(2-naphthalen-2-yloxyacetyl)imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (CID 23964912) is ethyl 7-methyl-6-(2-naphthalen-2-yloxyacetyl)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-methyl-6-(2-naphthalen-2-yloxyacetyl)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-methyl-6-(2-naphthalen-2-yloxyacetyl)imino-2-oxo-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)/c1=N\C(=O)COc1ccc2ccccc2c1.
What is the InChIKey of ethyl 7-methyl-6-(2-naphthalen-2-yloxyacetyl)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 RNQZKOICVMAWRX-GNVQSUKOSA-N. The full InChI is InChI=1S/C27H22N4O5/c1-3-35-27(34)21-15-20-24(28-22-10-6-7-13-31(22)26(20)33)30(2)25(21)29-23(32)16-36-19-12-11-17-8-4-5-9-18(17)14-19/h4-15H,3,16H2,1-2H3/b29-25-.
What are the key properties of ethyl 7-methyl-6-(2-naphthalen-2-yloxyacetyl)imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
ethyl 7-methyl-6-(2-naphthalen-2-yloxyacetyl)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 482.50 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-methyl-6-(2-naphthalen-2-yloxyacetyl)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 23964912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).