ethyl 7-(3-methoxypropyl)-2-oxo-6-(pyridine-4-carbonylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate

C24H23N5O5 — CID 2058650

IUPACethyl 7-(3-methoxypropyl)-2-oxo-6-(pyridine-4-carbonylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
SMILESCCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC)/c1=N/C(=O)c1ccncc1
InChIInChI=1S/C24H23N5O5/c1-3-34-24(32)18-15-17-20(26-19-7-4-5-12-28(19)23(17)31)29(13-6-14-33-2)21(18)27-22(30)16-8-10-25-11-9-16/h4-5,7-12,15H,3,6,13-14H2,1-2H3/b27-21+
InChIKeySAFZTNVQHGKICA-SZXQPVLSSA-N
MW461.48 g/mol
LogP2.00
Rot. Bonds7

About ethyl 7-(3-methoxypropyl)-2-oxo-6-(pyridine-4-carbonylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate

ethyl 7-(3-methoxypropyl)-2-oxo-6-(pyridine-4-carbonylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (PubChem CID 2058650) has the molecular formula C24H23N5O5 and a molecular weight of 461.48 g/mol. Its IUPAC name is ethyl 7-(3-methoxypropyl)-2-oxo-6-(pyridine-4-carbonylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 7-(3-methoxypropyl)-2-oxo-6-(pyridine-4-carbonylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
PubChem CID2058650
Molecular FormulaC24H23N5O5
Molecular Weight461.48 g/mol
Exact Mass461.17
IUPAC Nameethyl 7-(3-methoxypropyl)-2-oxo-6-(pyridine-4-carbonylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
SMILESCCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC)/c1=N/C(=O)c1ccncc1
InChIInChI=1S/C24H23N5O5/c1-3-34-24(32)18-15-17-20(26-19-7-4-5-12-28(19)23(17)31)29(13-6-14-33-2)21(18)27-22(30)16-8-10-25-11-9-16/h4-5,7-12,15H,3,6,13-14H2,1-2H3/b27-21+
InChIKeySAFZTNVQHGKICA-SZXQPVLSSA-N
XLogP2.00
TPSA117.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 7-(3-methoxypropyl)-2-oxo-6-(pyridine-4-carbonylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(3-methoxypropyl)-2-oxo-6-(pyridine-4-carbonylimino)-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-(3-methoxypropyl)-2-oxo-6-(pyridine-4-carbonylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (CID 2058650) is ethyl 7-(3-methoxypropyl)-2-oxo-6-(pyridine-4-carbonylimino)-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-(3-methoxypropyl)-2-oxo-6-(pyridine-4-carbonylimino)-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-(3-methoxypropyl)-2-oxo-6-(pyridine-4-carbonylimino)-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(CCCOC)/c1=N/C(=O)c1ccncc1.
What is the InChIKey of ethyl 7-(3-methoxypropyl)-2-oxo-6-(pyridine-4-carbonylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
The InChIKey is SAFZTNVQHGKICA-SZXQPVLSSA-N. The full InChI is InChI=1S/C24H23N5O5/c1-3-34-24(32)18-15-17-20(26-19-7-4-5-12-28(19)23(17)31)29(13-6-14-33-2)21(18)27-22(30)16-8-10-25-11-9-16/h4-5,7-12,15H,3,6,13-14H2,1-2H3/b27-21+.
What are the key properties of ethyl 7-(3-methoxypropyl)-2-oxo-6-(pyridine-4-carbonylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
ethyl 7-(3-methoxypropyl)-2-oxo-6-(pyridine-4-carbonylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate has a molecular weight of 461.48 g/mol, XLogP of 2.00, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(3-methoxypropyl)-2-oxo-6-(pyridine-4-carbonylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is sourced from PubChem (CID 2058650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).