(3S,4R,5S)-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxylic acid

C13H11NO4 — CID 73440626

IUPAC(3S,4R,5S)-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxylic acid
SMILESC[C@]12C(=O)c3ccccc3NC(=O)[C@H]1[C@H]2C(=O)O
InChIInChI=1S/C13H11NO4/c1-13-8(9(13)12(17)18)11(16)14-7-5-3-2-4-6(7)10(13)15/h2-5,8-9H,1H3,(H,14,16)(H,17,18)/t8-,9+,13+/m1/s1
InChIKeyDTXNYXBSRUBHFE-ZDMBXUJBSA-N
MW245.23 g/mol
LogP1.16
Rot. Bonds1

About (3S,4R,5S)-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxylic acid

(3S,4R,5S)-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxylic acid (PubChem CID 73440626) has the molecular formula C13H11NO4 and a molecular weight of 245.23 g/mol. Its IUPAC name is (3S,4R,5S)-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4R,5S)-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxylic acid
PubChem CID73440626
Molecular FormulaC13H11NO4
Molecular Weight245.23 g/mol
Exact Mass245.07
IUPAC Name(3S,4R,5S)-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxylic acid
SMILESC[C@]12C(=O)c3ccccc3NC(=O)[C@H]1[C@H]2C(=O)O
InChIInChI=1S/C13H11NO4/c1-13-8(9(13)12(17)18)11(16)14-7-5-3-2-4-6(7)10(13)15/h2-5,8-9H,1H3,(H,14,16)(H,17,18)/t8-,9+,13+/m1/s1
InChIKeyDTXNYXBSRUBHFE-ZDMBXUJBSA-N
XLogP1.16
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S,4R,5S)-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxylic acid with MolForge

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Related Compounds

(3R,4R)-3-methyl-2,6-dioxo-N-prop-2-enyl-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide
CID 110226275
(3R,4R,5R)-3-methyl-2,6-dioxo-N-prop-2-enyl-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide
CID 98078659
(3R,4R,5R)-N-[(2R)-1-(dimethylamino)propan-2-yl]-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide
CID 98132417
(3R,4R,5S)-N-[3-(dimethylamino)propyl]-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide
CID 92604184
(3R,4R,5S)-3-methyl-2,6-dioxo-N-(thiophen-2-ylmethyl)-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide
CID 92604213
ethyl 3-[[(3R,4R,5S)-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carbonyl]amino]propanoate
CID 92592965
(3R,4R,5S)-3-methyl-2,6-dioxo-N-(2-pyrrolidin-1-ylethyl)-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide
CID 92604187
(3S,4R)-4-[4-(2-methoxyethyl)piperazine-1-carbonyl]-3-methyl-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-2,6-dione
CID 110224236
(3S,4R,5R)-4-[4-(2-methoxyethyl)piperazine-1-carbonyl]-3-methyl-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-2,6-dione
CID 98075505
(3R,4R,5S)-3-methyl-2,6-dioxo-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide
CID 92551250
(3R,4R)-3-methyl-N-(2-morpholin-4-ylethyl)-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide
CID 110224229
(3R,4R,5S)-3-methyl-2,6-dioxo-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide
CID 92581169

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxylic acid?
The IUPAC name of (3S,4R,5S)-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxylic acid (CID 73440626) is (3S,4R,5S)-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxylic acid.
What is the SMILES notation for (3S,4R,5S)-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxylic acid?
The canonical SMILES for (3S,4R,5S)-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxylic acid is C[C@]12C(=O)c3ccccc3NC(=O)[C@H]1[C@H]2C(=O)O.
What is the InChIKey of (3S,4R,5S)-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxylic acid?
The InChIKey is DTXNYXBSRUBHFE-ZDMBXUJBSA-N. The full InChI is InChI=1S/C13H11NO4/c1-13-8(9(13)12(17)18)11(16)14-7-5-3-2-4-6(7)10(13)15/h2-5,8-9H,1H3,(H,14,16)(H,17,18)/t8-,9+,13+/m1/s1.
What are the key properties of (3S,4R,5S)-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxylic acid?
(3S,4R,5S)-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxylic acid has a molecular weight of 245.23 g/mol, XLogP of 1.16, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxylic acid is sourced from PubChem (CID 73440626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).