7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;2-hydroxypropane-1,2,3-tricarboxylic acid

C17H22N2O8 — CID 42641796

IUPAC7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.O=c1cccc2n1CC1CNCC2C1
InChIInChI=1S/C11H14N2O.C6H8O7/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-3,8-9,12H,4-7H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyCPFGLOCZNLXLDH-UHFFFAOYSA-N
MW382.37 g/mol
LogP-0.69
Rot. Bonds5

About 7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;2-hydroxypropane-1,2,3-tricarboxylic acid

7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 42641796) has the molecular formula C17H22N2O8 and a molecular weight of 382.37 g/mol. Its IUPAC name is 7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID42641796
Molecular FormulaC17H22N2O8
Molecular Weight382.37 g/mol
Exact Mass382.14
IUPAC Name7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.O=c1cccc2n1CC1CNCC2C1
InChIInChI=1S/C11H14N2O.C6H8O7/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-3,8-9,12H,4-7H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyCPFGLOCZNLXLDH-UHFFFAOYSA-N
XLogP-0.69
TPSA166.16 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 5-0.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;phosphoric acid
CID 42641684
3-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propanoic acid
CID 98107825
2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid
CID 98202622
2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]acetic acid
CID 907172
(1S,9R)-11-(3-aminopropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 907523
(1S,9R)-6-oxo-N-[6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]hexyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 71618839
11-[[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171157233
4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)but-2-enoic acid
CID 3674354
11-(3-cyclopentylpropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 121084352
(1R,9S)-11-(3-phenylpropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 6546067
11-(3-phenylpropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 3556996
(1S,9S)-11-hydroxy-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163157728

Frequently Asked Questions

What is the IUPAC name of 7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 42641796) is 7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;2-hydroxypropane-1,2,3-tricarboxylic acid is O=C(O)CC(O)(CC(=O)O)C(=O)O.O=c1cccc2n1CC1CNCC2C1.
What is the InChIKey of 7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is CPFGLOCZNLXLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O.C6H8O7/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-3,8-9,12H,4-7H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;2-hydroxypropane-1,2,3-tricarboxylic acid?
7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 382.37 g/mol, XLogP of -0.69, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 42641796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).