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

C18H19N5O2 — CID 706412

IUPACN-ethyl-6-imino-13-methyl-2-oxo-7-prop-2-enyl-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)n3cc(C)ccc3nc2n1CC=C
InChIInChI=1S/C18H19N5O2/c1-4-8-22-15(19)12(17(24)20-5-2)9-13-16(22)21-14-7-6-11(3)10-23(14)18(13)25/h4,6-7,9-10,19H,1,5,8H2,2-3H3,(H,20,24)/b19-15+
InChIKeyDUCDNDIGQXUATJ-XDJHFCHBSA-N
MW337.38 g/mol
LogP1.37
Rot. Bonds4

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

N-ethyl-6-imino-13-methyl-2-oxo-7-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 706412) has the molecular formula C18H19N5O2 and a molecular weight of 337.38 g/mol. Its IUPAC name is N-ethyl-6-imino-13-methyl-2-oxo-7-prop-2-enyl-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-13-methyl-2-oxo-7-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID706412
Molecular FormulaC18H19N5O2
Molecular Weight337.38 g/mol
Exact Mass337.15
IUPAC NameN-ethyl-6-imino-13-methyl-2-oxo-7-prop-2-enyl-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)n3cc(C)ccc3nc2n1CC=C
InChIInChI=1S/C18H19N5O2/c1-4-8-22-15(19)12(17(24)20-5-2)9-13-16(22)21-14-7-6-11(3)10-23(14)18(13)25/h4,6-7,9-10,19H,1,5,8H2,2-3H3,(H,20,24)/b19-15+
InChIKeyDUCDNDIGQXUATJ-XDJHFCHBSA-N
XLogP1.37
TPSA92.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-13-methyl-2-oxo-7-prop-2-enyl-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-13-methyl-2-oxo-7-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 706412) is N-ethyl-6-imino-13-methyl-2-oxo-7-prop-2-enyl-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-13-methyl-2-oxo-7-prop-2-enyl-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-13-methyl-2-oxo-7-prop-2-enyl-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)n3cc(C)ccc3nc2n1CC=C.
What is the InChIKey of N-ethyl-6-imino-13-methyl-2-oxo-7-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The InChIKey is DUCDNDIGQXUATJ-XDJHFCHBSA-N. The full InChI is InChI=1S/C18H19N5O2/c1-4-8-22-15(19)12(17(24)20-5-2)9-13-16(22)21-14-7-6-11(3)10-23(14)18(13)25/h4,6-7,9-10,19H,1,5,8H2,2-3H3,(H,20,24)/b19-15+.
What are the key properties of N-ethyl-6-imino-13-methyl-2-oxo-7-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
N-ethyl-6-imino-13-methyl-2-oxo-7-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide has a molecular weight of 337.38 g/mol, XLogP of 1.37, 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-13-methyl-2-oxo-7-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is sourced from PubChem (CID 706412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).