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

C17H19N5O2 — CID 706452

IUPACN-ethyl-6-imino-2-oxo-7-propyl-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)n3ccccc3nc2n1CCC
InChIInChI=1S/C17H19N5O2/c1-3-8-22-14(18)11(16(23)19-4-2)10-12-15(22)20-13-7-5-6-9-21(13)17(12)24/h5-7,9-10,18H,3-4,8H2,1-2H3,(H,19,23)/b18-14+
InChIKeyBRJGOGRDSYGNOY-NBVRZTHBSA-N
MW325.37 g/mol
LogP1.29
Rot. Bonds4

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

N-ethyl-6-imino-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 706452) has the molecular formula C17H19N5O2 and a molecular weight of 325.37 g/mol. Its IUPAC name is N-ethyl-6-imino-2-oxo-7-propyl-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-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID706452
Molecular FormulaC17H19N5O2
Molecular Weight325.37 g/mol
Exact Mass325.15
IUPAC NameN-ethyl-6-imino-2-oxo-7-propyl-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)n3ccccc3nc2n1CCC
InChIInChI=1S/C17H19N5O2/c1-3-8-22-14(18)11(16(23)19-4-2)10-12-15(22)20-13-7-5-6-9-21(13)17(12)24/h5-7,9-10,18H,3-4,8H2,1-2H3,(H,19,23)/b18-14+
InChIKeyBRJGOGRDSYGNOY-NBVRZTHBSA-N
XLogP1.29
TPSA92.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.29
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-2-oxo-7-propyl-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-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 706452) is N-ethyl-6-imino-2-oxo-7-propyl-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-2-oxo-7-propyl-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-2-oxo-7-propyl-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)n3ccccc3nc2n1CCC.
What is the InChIKey of N-ethyl-6-imino-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The InChIKey is BRJGOGRDSYGNOY-NBVRZTHBSA-N. The full InChI is InChI=1S/C17H19N5O2/c1-3-8-22-14(18)11(16(23)19-4-2)10-12-15(22)20-13-7-5-6-9-21(13)17(12)24/h5-7,9-10,18H,3-4,8H2,1-2H3,(H,19,23)/b18-14+.
What are the key properties of N-ethyl-6-imino-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
N-ethyl-6-imino-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide has a molecular weight of 325.37 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6-imino-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is sourced from PubChem (CID 706452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).