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

C31H28N4O4 — CID 2152493

IUPACethyl 7-cyclohexyl-6-(naphthalene-2-carbonylimino)-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(C2CCCCC2)/c1=N/C(=O)c1ccc2ccccc2c1
InChIInChI=1S/C31H28N4O4/c1-2-39-31(38)25-19-24-27(32-26-14-8-9-17-34(26)30(24)37)35(23-12-4-3-5-13-23)28(25)33-29(36)22-16-15-20-10-6-7-11-21(20)18-22/h6-11,14-19,23H,2-5,12-13H2,1H3/b33-28+
InChIKeyUVAKEQKYGXTWRP-PJJLUWSFSA-N
MW520.59 g/mol
LogP5.23
Rot. Bonds4

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

ethyl 7-cyclohexyl-6-(naphthalene-2-carbonylimino)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (PubChem CID 2152493) has the molecular formula C31H28N4O4 and a molecular weight of 520.59 g/mol. Its IUPAC name is ethyl 7-cyclohexyl-6-(naphthalene-2-carbonylimino)-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-cyclohexyl-6-(naphthalene-2-carbonylimino)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
PubChem CID2152493
Molecular FormulaC31H28N4O4
Molecular Weight520.59 g/mol
Exact Mass520.21
IUPAC Nameethyl 7-cyclohexyl-6-(naphthalene-2-carbonylimino)-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(C2CCCCC2)/c1=N/C(=O)c1ccc2ccccc2c1
InChIInChI=1S/C31H28N4O4/c1-2-39-31(38)25-19-24-27(32-26-14-8-9-17-34(26)30(24)37)35(23-12-4-3-5-13-23)28(25)33-29(36)22-16-15-20-10-6-7-11-21(20)18-22/h6-11,14-19,23H,2-5,12-13H2,1H3/b33-28+
InChIKeyUVAKEQKYGXTWRP-PJJLUWSFSA-N
XLogP5.23
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.59
LogP ≤ 55.23
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-cyclohexyl-6-(naphthalene-2-carbonylimino)-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-cyclohexyl-6-(naphthalene-2-carbonylimino)-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-cyclohexyl-6-(naphthalene-2-carbonylimino)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (CID 2152493) is ethyl 7-cyclohexyl-6-(naphthalene-2-carbonylimino)-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-cyclohexyl-6-(naphthalene-2-carbonylimino)-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-cyclohexyl-6-(naphthalene-2-carbonylimino)-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(C2CCCCC2)/c1=N/C(=O)c1ccc2ccccc2c1.
What is the InChIKey of ethyl 7-cyclohexyl-6-(naphthalene-2-carbonylimino)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
The InChIKey is UVAKEQKYGXTWRP-PJJLUWSFSA-N. The full InChI is InChI=1S/C31H28N4O4/c1-2-39-31(38)25-19-24-27(32-26-14-8-9-17-34(26)30(24)37)35(23-12-4-3-5-13-23)28(25)33-29(36)22-16-15-20-10-6-7-11-21(20)18-22/h6-11,14-19,23H,2-5,12-13H2,1H3/b33-28+.
What are the key properties of ethyl 7-cyclohexyl-6-(naphthalene-2-carbonylimino)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
ethyl 7-cyclohexyl-6-(naphthalene-2-carbonylimino)-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 520.59 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-cyclohexyl-6-(naphthalene-2-carbonylimino)-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 2152493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).