(1S,2S,3S,4R)-3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C20H22N2O4 — CID 98185072

IUPAC(1S,2S,3S,4R)-3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](C(=O)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C20H22N2O4/c23-16-3-1-2-15-14-6-11(9-22(15)16)8-21(10-14)19(24)17-12-4-5-13(7-12)18(17)20(25)26/h1-5,11-14,17-18H,6-10H2,(H,25,26)/t11-,12-,13+,14-,17-,18-/m0/s1
InChIKeyGQNPTTYTFSDIEG-IKHXBZBUSA-N
MW354.41 g/mol
LogP1.32
Rot. Bonds2

About (1S,2S,3S,4R)-3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1S,2S,3S,4R)-3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 98185072) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is (1S,2S,3S,4R)-3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3S,4R)-3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID98185072
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name(1S,2S,3S,4R)-3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](C(=O)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C20H22N2O4/c23-16-3-1-2-15-14-6-11(9-22(15)16)8-21(10-14)19(24)17-12-4-5-13(7-12)18(17)20(25)26/h1-5,11-14,17-18H,6-10H2,(H,25,26)/t11-,12-,13+,14-,17-,18-/m0/s1
InChIKeyGQNPTTYTFSDIEG-IKHXBZBUSA-N
XLogP1.32
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2S,3S,4R)-3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid with MolForge

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Related Compounds

(1R,2R,3S,4S)-3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99950106
(1S,2S,3S,4S)-3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 99727612
(1S,2R,3S,4S)-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124748428
(1S,6R)-6-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 98470249
(1R,6S)-6-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 98114626
(1S,6R)-6-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 97038425
cis-(1R,3S)-2,2-dimethyl-3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]cyclopropane-1-carboxylic acid
CID 98311495
trans-(1S,3S)-2,2-dimethyl-3-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]cyclopropane-1-carboxylic acid
CID 98114629
(1R,9S)-11-(piperidine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 132760919
(1R,9S)-11-(2,2,2-trichloroacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 6574328
(1R,9R)-N-methyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 40542666
(1R,9S)-N-methyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 163034267

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R)-3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1S,2S,3S,4R)-3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 98185072) is (1S,2S,3S,4R)-3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1S,2S,3S,4R)-3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1S,2S,3S,4R)-3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)[C@@H]1[C@@H](C(=O)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (1S,2S,3S,4R)-3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is GQNPTTYTFSDIEG-IKHXBZBUSA-N. The full InChI is InChI=1S/C20H22N2O4/c23-16-3-1-2-15-14-6-11(9-22(15)16)8-21(10-14)19(24)17-12-4-5-13(7-12)18(17)20(25)26/h1-5,11-14,17-18H,6-10H2,(H,25,26)/t11-,12-,13+,14-,17-,18-/m0/s1.
What are the key properties of (1S,2S,3S,4R)-3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1S,2S,3S,4R)-3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 354.41 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R)-3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 98185072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).