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

C23H23N5O2 — CID 660368

IUPACN-ethyl-6-imino-11-methyl-2-oxo-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
SMILES[H]/N=c1\c(C(=O)NCC)cc2c(=O)n3cccc(C)c3nc2n1CCc1ccccc1
InChIInChI=1S/C23H23N5O2/c1-3-25-22(29)17-14-18-21(26-20-15(2)8-7-12-28(20)23(18)30)27(19(17)24)13-11-16-9-5-4-6-10-16/h4-10,12,14,24H,3,11,13H2,1-2H3,(H,25,29)/b24-19+
InChIKeyUHMGUMDYSUGSAD-LYBHJNIJSA-N
MW401.47 g/mol
LogP2.43
Rot. Bonds5

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

N-ethyl-6-imino-11-methyl-2-oxo-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 660368) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is N-ethyl-6-imino-11-methyl-2-oxo-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.

Molecular Properties

Compound NameN-ethyl-6-imino-11-methyl-2-oxo-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID660368
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC NameN-ethyl-6-imino-11-methyl-2-oxo-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
SMILES[H]/N=c1\c(C(=O)NCC)cc2c(=O)n3cccc(C)c3nc2n1CCc1ccccc1
InChIInChI=1S/C23H23N5O2/c1-3-25-22(29)17-14-18-21(26-20-15(2)8-7-12-28(20)23(18)30)27(19(17)24)13-11-16-9-5-4-6-10-16/h4-10,12,14,24H,3,11,13H2,1-2H3,(H,25,29)/b24-19+
InChIKeyUHMGUMDYSUGSAD-LYBHJNIJSA-N
XLogP2.43
TPSA92.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-6-imino-11-methyl-2-oxo-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The IUPAC name of N-ethyl-6-imino-11-methyl-2-oxo-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 660368) is N-ethyl-6-imino-11-methyl-2-oxo-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.
What is the SMILES notation for N-ethyl-6-imino-11-methyl-2-oxo-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The canonical SMILES for N-ethyl-6-imino-11-methyl-2-oxo-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is [H]/N=c1\c(C(=O)NCC)cc2c(=O)n3cccc(C)c3nc2n1CCc1ccccc1.
What is the InChIKey of N-ethyl-6-imino-11-methyl-2-oxo-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The InChIKey is UHMGUMDYSUGSAD-LYBHJNIJSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-3-25-22(29)17-14-18-21(26-20-15(2)8-7-12-28(20)23(18)30)27(19(17)24)13-11-16-9-5-4-6-10-16/h4-10,12,14,24H,3,11,13H2,1-2H3,(H,25,29)/b24-19+.
What are the key properties of N-ethyl-6-imino-11-methyl-2-oxo-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
N-ethyl-6-imino-11-methyl-2-oxo-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide has a molecular weight of 401.47 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6-imino-11-methyl-2-oxo-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is sourced from PubChem (CID 660368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).