6-amino-N,7-diethyl-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide

C17H20N5O2+ — CID 3547587

IUPAC6-amino-N,7-diethyl-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
SMILESCCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2[n+](CC)c1N
InChIInChI=1S/C17H19N5O2/c1-4-19-16(23)11-9-12-15(21(5-2)13(11)18)20-14-10(3)7-6-8-22(14)17(12)24/h6-9,18H,4-5H2,1-3H3,(H,19,23)/p+1
InChIKeyGVSAJCKRQIGBFQ-UHFFFAOYSA-O
MW326.38 g/mol
LogP0.80
Rot. Bonds3

About 6-amino-N,7-diethyl-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide

6-amino-N,7-diethyl-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide (PubChem CID 3547587) has the molecular formula C17H20N5O2+ and a molecular weight of 326.38 g/mol. Its IUPAC name is 6-amino-N,7-diethyl-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide.

Molecular Properties

Compound Name6-amino-N,7-diethyl-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
PubChem CID3547587
Molecular FormulaC17H20N5O2+
Molecular Weight326.38 g/mol
Exact Mass326.16
IUPAC Name6-amino-N,7-diethyl-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
SMILESCCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2[n+](CC)c1N
InChIInChI=1S/C17H19N5O2/c1-4-19-16(23)11-9-12-15(21(5-2)13(11)18)20-14-10(3)7-6-8-22(14)17(12)24/h6-9,18H,4-5H2,1-3H3,(H,19,23)/p+1
InChIKeyGVSAJCKRQIGBFQ-UHFFFAOYSA-O
XLogP0.80
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

6-amino-N-ethyl-11-methyl-2-oxo-7-propyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 3327297
6-amino-7-ethyl-N-[(4-fluorophenyl)methyl]-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 7528947
6-amino-7-[(2R)-butan-2-yl]-N-ethyl-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 6961592
6-amino-11-methyl-2-oxo-7-propyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 3321593
6-amino-N-butyl-11-methyl-2-oxo-7-(pyridin-4-ylmethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 2010698
6-amino-N-butyl-7,11-dimethyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 7524644
6-amino-N,11-dimethyl-2-oxo-7-(2-phenylethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 7396244
6-amino-N-butyl-11-methyl-2-oxo-7-(pyridin-3-ylmethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 2025898
6-amino-N-benzyl-7,11-dimethyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 7460589
6-amino-11-methyl-2-oxo-7-propyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carbothioamide
CID 3321594
6-amino-7-benzyl-N-[(2-chlorophenyl)methyl]-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 2013342
6-amino-N-(1,3-benzodioxol-5-ylmethyl)-11-methyl-2-oxo-7-propyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 2001013

Frequently Asked Questions

What is the IUPAC name of 6-amino-N,7-diethyl-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide?
The IUPAC name of 6-amino-N,7-diethyl-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide (CID 3547587) is 6-amino-N,7-diethyl-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide.
What is the SMILES notation for 6-amino-N,7-diethyl-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide?
The canonical SMILES for 6-amino-N,7-diethyl-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide is CCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2[n+](CC)c1N.
What is the InChIKey of 6-amino-N,7-diethyl-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide?
The InChIKey is GVSAJCKRQIGBFQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H19N5O2/c1-4-19-16(23)11-9-12-15(21(5-2)13(11)18)20-14-10(3)7-6-8-22(14)17(12)24/h6-9,18H,4-5H2,1-3H3,(H,19,23)/p+1.
What are the key properties of 6-amino-N,7-diethyl-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide?
6-amino-N,7-diethyl-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide has a molecular weight of 326.38 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N,7-diethyl-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide is sourced from PubChem (CID 3547587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).