(1S,4S)-3-(quinolin-8-ylcarbamoyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid

C17H12N2O4 — CID 98512230

IUPAC(1S,4S)-3-(quinolin-8-ylcarbamoyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid
SMILESO=C(O)C1=C(C(=O)Nc2cccc3cccnc23)[C@@H]2C=C[C@@H]1O2
InChIInChI=1S/C17H12N2O4/c20-16(13-11-6-7-12(23-11)14(13)17(21)22)19-10-5-1-3-9-4-2-8-18-15(9)10/h1-8,11-12H,(H,19,20)(H,21,22)/t11-,12-/m0/s1
InChIKeyLDPXIQVKHSNTEZ-RYUDHWBXSA-N
MW308.29 g/mol
LogP1.89
Rot. Bonds3

About (1S,4S)-3-(quinolin-8-ylcarbamoyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid

(1S,4S)-3-(quinolin-8-ylcarbamoyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid (PubChem CID 98512230) has the molecular formula C17H12N2O4 and a molecular weight of 308.29 g/mol. Its IUPAC name is (1S,4S)-3-(quinolin-8-ylcarbamoyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,4S)-3-(quinolin-8-ylcarbamoyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid
PubChem CID98512230
Molecular FormulaC17H12N2O4
Molecular Weight308.29 g/mol
Exact Mass308.08
IUPAC Name(1S,4S)-3-(quinolin-8-ylcarbamoyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid
SMILESO=C(O)C1=C(C(=O)Nc2cccc3cccnc23)[C@@H]2C=C[C@@H]1O2
InChIInChI=1S/C17H12N2O4/c20-16(13-11-6-7-12(23-11)14(13)17(21)22)19-10-5-1-3-9-4-2-8-18-15(9)10/h1-8,11-12H,(H,19,20)(H,21,22)/t11-,12-/m0/s1
InChIKeyLDPXIQVKHSNTEZ-RYUDHWBXSA-N
XLogP1.89
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-N,5-N-di(quinolin-8-yl)thiophene-2,5-dicarboxamide
CID 23913298
6-chloro-N-quinolin-8-ylpyridine-2-carboxamide
CID 62235243
2-chloro-N-quinolin-8-ylfuran-3-carboxamide
CID 106685180
6-bromo-N-quinolin-8-ylpyridine-3-carboxamide
CID 66463068
N-quinolin-8-ylpyrazine-2-carboxamide
CID 139088852
3-methyl-N-quinolin-8-ylfuran-2-carboxamide
CID 17461248
3,4,5-trichloro-N-quinolin-8-ylpyridine-2-carboxamide
CID 16549009
(1R,2R,3R,4R)-3-(quinolin-8-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 21014127
2-phenyl-N-quinolin-8-yl-1,3-oxazole-5-carboxamide
CID 110681499
N'-pyridin-2-yl-N-quinolin-8-yloxamide
CID 108525948
5-chloro-N-quinolin-8-ylpyrazine-2-carboxamide
CID 103817057
2-bromo-6-hydroxy-N-quinolin-8-ylbenzamide
CID 174610823

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-3-(quinolin-8-ylcarbamoyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid?
The IUPAC name of (1S,4S)-3-(quinolin-8-ylcarbamoyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid (CID 98512230) is (1S,4S)-3-(quinolin-8-ylcarbamoyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid.
What is the SMILES notation for (1S,4S)-3-(quinolin-8-ylcarbamoyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid?
The canonical SMILES for (1S,4S)-3-(quinolin-8-ylcarbamoyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid is O=C(O)C1=C(C(=O)Nc2cccc3cccnc23)[C@@H]2C=C[C@@H]1O2.
What is the InChIKey of (1S,4S)-3-(quinolin-8-ylcarbamoyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid?
The InChIKey is LDPXIQVKHSNTEZ-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H12N2O4/c20-16(13-11-6-7-12(23-11)14(13)17(21)22)19-10-5-1-3-9-4-2-8-18-15(9)10/h1-8,11-12H,(H,19,20)(H,21,22)/t11-,12-/m0/s1.
What are the key properties of (1S,4S)-3-(quinolin-8-ylcarbamoyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid?
(1S,4S)-3-(quinolin-8-ylcarbamoyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid has a molecular weight of 308.29 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-3-(quinolin-8-ylcarbamoyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid is sourced from PubChem (CID 98512230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).