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

C18H16N6O2+2 — CID 3538359

IUPAC6-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
SMILESNC(=O)c1cc2c(=O)n3ccccc3nc2[n+](Cc2ccc[nH+]c2)c1N
InChIInChI=1S/C18H14N6O2/c19-15-12(16(20)25)8-13-17(24(15)10-11-4-3-6-21-9-11)22-14-5-1-2-7-23(14)18(13)26/h1-9,19H,10H2,(H2,20,25)/p+2
InChIKeyZSZQRFKQTVDODU-UHFFFAOYSA-P
MW348.37 g/mol
LogP-0.32
Rot. Bonds3

About 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

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 (PubChem CID 3538359) has the molecular formula C18H16N6O2+2 and a molecular weight of 348.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID3538359
Molecular FormulaC18H16N6O2+2
Molecular Weight348.37 g/mol
Exact Mass348.13
IUPAC Name6-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
SMILESNC(=O)c1cc2c(=O)n3ccccc3nc2[n+](Cc2ccc[nH+]c2)c1N
InChIInChI=1S/C18H14N6O2/c19-15-12(16(20)25)8-13-17(24(15)10-11-4-3-6-21-9-11)22-14-5-1-2-7-23(14)18(13)26/h1-9,19H,10H2,(H2,20,25)/p+2
InChIKeyZSZQRFKQTVDODU-UHFFFAOYSA-P
XLogP-0.32
TPSA121.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 5-0.32
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-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-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
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
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-cyclohexyl-7-[(4-fluorophenyl)methyl]-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 2023492
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-N-cyclohexyl-7-(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 3314768
methyl 6-amino-7-benzyl-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxylate
CID 5239933
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-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-(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-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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC(=O)c1cc2c(=O)n3ccccc3nc2[n+](Cc2ccc[nH+]c2)c1N.
What is the InChIKey of 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?
The InChIKey is ZSZQRFKQTVDODU-UHFFFAOYSA-P. The full InChI is InChI=1S/C18H14N6O2/c19-15-12(16(20)25)8-13-17(24(15)10-11-4-3-6-21-9-11)22-14-5-1-2-7-23(14)18(13)26/h1-9,19H,10H2,(H2,20,25)/p+2.
What are the key properties of 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?
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 has a molecular weight of 348.37 g/mol, XLogP of -0.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3538359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).