ethyl 6-amino-7-(3-hydroxypropyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxylate

C17H19N4O4+ — CID 7204801

IUPACethyl 6-amino-7-(3-hydroxypropyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxylate
SMILESCCOC(=O)c1cc2c(=O)n3ccccc3nc2[n+](CCCO)c1N
InChIInChI=1S/C17H18N4O4/c1-2-25-17(24)11-10-12-15(21(14(11)18)8-5-9-22)19-13-6-3-4-7-20(13)16(12)23/h3-4,6-7,10,18,22H,2,5,8-9H2,1H3/p+1
InChIKeyZJVHJXQMNLUCRU-UHFFFAOYSA-O
MW343.36 g/mol
LogP0.28
Rot. Bonds5

About ethyl 6-amino-7-(3-hydroxypropyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxylate

ethyl 6-amino-7-(3-hydroxypropyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxylate (PubChem CID 7204801) has the molecular formula C17H19N4O4+ and a molecular weight of 343.36 g/mol. Its IUPAC name is ethyl 6-amino-7-(3-hydroxypropyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-7-(3-hydroxypropyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxylate
PubChem CID7204801
Molecular FormulaC17H19N4O4+
Molecular Weight343.36 g/mol
Exact Mass343.14
IUPAC Nameethyl 6-amino-7-(3-hydroxypropyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxylate
SMILESCCOC(=O)c1cc2c(=O)n3ccccc3nc2[n+](CCCO)c1N
InChIInChI=1S/C17H18N4O4/c1-2-25-17(24)11-10-12-15(21(14(11)18)8-5-9-22)19-13-6-3-4-7-20(13)16(12)23/h3-4,6-7,10,18,22H,2,5,8-9H2,1H3/p+1
InChIKeyZJVHJXQMNLUCRU-UHFFFAOYSA-O
XLogP0.28
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 6-amino-7-(3-hydroxypropyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxylate with MolForge

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Related Compounds

6-amino-7-butyl-N-(2-methylpropyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 2016989
6-amino-7-(3-ethoxypropyl)-2-oxo-N-prop-2-enyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 7015259
6-amino-N-benzyl-7-(3-methoxypropyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 7015253
6-amino-7-(3-ethoxypropyl)-N-(furan-2-ylmethyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 7013312
6-amino-N-(4-ethoxyphenyl)-7-(2-methoxyethyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 2056418
6-amino-7-(3-morpholin-4-ium-4-ylpropyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 6963767
6-amino-N-cyclopentyl-2-oxo-7-(3-propan-2-yloxypropyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 2043414
6-amino-2-oxo-7-(pyridin-1-ium-3-ylmethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 3538359
6-amino-7-[(2S)-butan-2-yl]-N-ethyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 6924390
6-amino-7-(furan-2-ylmethyl)-N-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 3438882
6-amino-N-(3-methylphenyl)-7-(2-methylpropyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 2143832
6-amino-N-[(4-methoxyphenyl)methyl]-7-(3-morpholin-4-ylpropyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 2017829

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-7-(3-hydroxypropyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxylate?
The IUPAC name of ethyl 6-amino-7-(3-hydroxypropyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxylate (CID 7204801) is ethyl 6-amino-7-(3-hydroxypropyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxylate.
What is the SMILES notation for ethyl 6-amino-7-(3-hydroxypropyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxylate?
The canonical SMILES for ethyl 6-amino-7-(3-hydroxypropyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxylate is CCOC(=O)c1cc2c(=O)n3ccccc3nc2[n+](CCCO)c1N.
What is the InChIKey of ethyl 6-amino-7-(3-hydroxypropyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxylate?
The InChIKey is ZJVHJXQMNLUCRU-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H18N4O4/c1-2-25-17(24)11-10-12-15(21(14(11)18)8-5-9-22)19-13-6-3-4-7-20(13)16(12)23/h3-4,6-7,10,18,22H,2,5,8-9H2,1H3/p+1.
What are the key properties of ethyl 6-amino-7-(3-hydroxypropyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxylate?
ethyl 6-amino-7-(3-hydroxypropyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxylate has a molecular weight of 343.36 g/mol, XLogP of 0.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-7-(3-hydroxypropyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxylate is sourced from PubChem (CID 7204801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).