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

C23H21N5O4 — CID 2155914

IUPACethyl 2-oxo-7-propan-2-yl-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(C(C)C)/c1=N\C(=O)c1ccncc1
InChIInChI=1S/C23H21N5O4/c1-4-32-23(31)17-13-16-19(25-18-7-5-6-12-27(18)22(16)30)28(14(2)3)20(17)26-21(29)15-8-10-24-11-9-15/h5-14H,4H2,1-3H3/b26-20-
InChIKeyYLSZPMKQUAIYKM-QOMWVZHYSA-N
MW431.45 g/mol
LogP2.54
Rot. Bonds4

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

ethyl 2-oxo-7-propan-2-yl-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 2155914) has the molecular formula C23H21N5O4 and a molecular weight of 431.45 g/mol. Its IUPAC name is ethyl 2-oxo-7-propan-2-yl-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 2-oxo-7-propan-2-yl-6-(pyridine-4-carbonylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
PubChem CID2155914
Molecular FormulaC23H21N5O4
Molecular Weight431.45 g/mol
Exact Mass431.16
IUPAC Nameethyl 2-oxo-7-propan-2-yl-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(C(C)C)/c1=N\C(=O)c1ccncc1
InChIInChI=1S/C23H21N5O4/c1-4-32-23(31)17-13-16-19(25-18-7-5-6-12-27(18)22(16)30)28(14(2)3)20(17)26-21(29)15-8-10-24-11-9-15/h5-14H,4H2,1-3H3/b26-20-
InChIKeyYLSZPMKQUAIYKM-QOMWVZHYSA-N
XLogP2.54
TPSA107.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-oxo-7-propan-2-yl-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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-7-propan-2-yl-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 2-oxo-7-propan-2-yl-6-(pyridine-4-carbonylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (CID 2155914) is ethyl 2-oxo-7-propan-2-yl-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 2-oxo-7-propan-2-yl-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 2-oxo-7-propan-2-yl-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(C(C)C)/c1=N\C(=O)c1ccncc1.
What is the InChIKey of ethyl 2-oxo-7-propan-2-yl-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 YLSZPMKQUAIYKM-QOMWVZHYSA-N. The full InChI is InChI=1S/C23H21N5O4/c1-4-32-23(31)17-13-16-19(25-18-7-5-6-12-27(18)22(16)30)28(14(2)3)20(17)26-21(29)15-8-10-24-11-9-15/h5-14H,4H2,1-3H3/b26-20-.
What are the key properties of ethyl 2-oxo-7-propan-2-yl-6-(pyridine-4-carbonylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
ethyl 2-oxo-7-propan-2-yl-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 431.45 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-7-propan-2-yl-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 2155914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).