8-amino-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid;hydrate

C14H16N2O4 — CID 70531830

IUPAC8-amino-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid;hydrate
SMILESCC1CCc2c(N)ccc3c(=O)c(C(=O)O)cn1c23.O
InChIInChI=1S/C14H14N2O3.H2O/c1-7-2-3-8-11(15)5-4-9-12(8)16(7)6-10(13(9)17)14(18)19;/h4-7H,2-3,15H2,1H3,(H,18,19);1H2
InChIKeyNBBMUUPFWMBDPD-UHFFFAOYSA-N
MW276.29 g/mol
LogP0.96
Rot. Bonds1

About 8-amino-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid;hydrate

8-amino-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid;hydrate (PubChem CID 70531830) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 8-amino-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid;hydrate.

Molecular Properties

Compound Name8-amino-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid;hydrate
PubChem CID70531830
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name8-amino-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid;hydrate
SMILESCC1CCc2c(N)ccc3c(=O)c(C(=O)O)cn1c23.O
InChIInChI=1S/C14H14N2O3.H2O/c1-7-2-3-8-11(15)5-4-9-12(8)16(7)6-10(13(9)17)14(18)19;/h4-7H,2-3,15H2,1H3,(H,18,19);1H2
InChIKeyNBBMUUPFWMBDPD-UHFFFAOYSA-N
XLogP0.96
TPSA116.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid
CID 102491904
12-methyl-4-oxo-8-phenyl-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid
CID 13345733
(12R)-7-fluoro-12-methyl-8-(4-methylpiperazin-1-yl)-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
CID 76964231
(12S)-7-fluoro-8-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
CID 21354588
(12R)-7-fluoro-8-[(3S)-3-hydroxypiperidin-1-yl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
CID 93077281
(12S)-8-(3-ethyl-4-hydroxypiperidin-1-yl)-7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
CID 10221867
8-cyano-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid
CID 19776635
(2S)-5,6-difluoro-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid
CID 10491907
7-(2-aminoethylsulfonyl)-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
CID 68923473
8-[(4S)-4-acetyloxy-3-methylpiperidin-1-yl]-7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
CID 21354576
(12S)-7-fluoro-8-[4-hydroxy-3-methyl-4-(trifluoromethyl)piperidin-1-yl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
CID 10114251
(12S)-8-[4-[(2R)-2-(3-aminopropanoylamino)propanoyl]oxypiperidin-1-yl]-7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
CID 68858278

Frequently Asked Questions

What is the IUPAC name of 8-amino-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid;hydrate?
The IUPAC name of 8-amino-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid;hydrate (CID 70531830) is 8-amino-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid;hydrate.
What is the SMILES notation for 8-amino-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid;hydrate?
The canonical SMILES for 8-amino-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid;hydrate is CC1CCc2c(N)ccc3c(=O)c(C(=O)O)cn1c23.O.
What is the InChIKey of 8-amino-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid;hydrate?
The InChIKey is NBBMUUPFWMBDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3.H2O/c1-7-2-3-8-11(15)5-4-9-12(8)16(7)6-10(13(9)17)14(18)19;/h4-7H,2-3,15H2,1H3,(H,18,19);1H2.
What are the key properties of 8-amino-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid;hydrate?
8-amino-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid;hydrate has a molecular weight of 276.29 g/mol, XLogP of 0.96, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid;hydrate is sourced from PubChem (CID 70531830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).