4-(isoquinoline-1-carbonylamino)-11-oxa-3-thiatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxylic acid

C20H16N2O4S — CID 69227405

IUPAC4-(isoquinoline-1-carbonylamino)-11-oxa-3-thiatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxylic acid
SMILESO=C(O)c1c(NC(=O)c2nccc3ccccc23)sc2c1CC1CCC2O1
InChIInChI=1S/C20H16N2O4S/c23-18(16-12-4-2-1-3-10(12)7-8-21-16)22-19-15(20(24)25)13-9-11-5-6-14(26-11)17(13)27-19/h1-4,7-8,11,14H,5-6,9H2,(H,22,23)(H,24,25)
InChIKeyGTDQXNRDSVOFKG-UHFFFAOYSA-N
MW380.43 g/mol
LogP4.02
Rot. Bonds3

About 4-(isoquinoline-1-carbonylamino)-11-oxa-3-thiatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxylic acid

4-(isoquinoline-1-carbonylamino)-11-oxa-3-thiatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxylic acid (PubChem CID 69227405) has the molecular formula C20H16N2O4S and a molecular weight of 380.43 g/mol. Its IUPAC name is 4-(isoquinoline-1-carbonylamino)-11-oxa-3-thiatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxylic acid.

Molecular Properties

Compound Name4-(isoquinoline-1-carbonylamino)-11-oxa-3-thiatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxylic acid
PubChem CID69227405
Molecular FormulaC20H16N2O4S
Molecular Weight380.43 g/mol
Exact Mass380.08
IUPAC Name4-(isoquinoline-1-carbonylamino)-11-oxa-3-thiatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxylic acid
SMILESO=C(O)c1c(NC(=O)c2nccc3ccccc23)sc2c1CC1CCC2O1
InChIInChI=1S/C20H16N2O4S/c23-18(16-12-4-2-1-3-10(12)7-8-21-16)22-19-15(20(24)25)13-9-11-5-6-14(26-11)17(13)27-19/h1-4,7-8,11,14H,5-6,9H2,(H,22,23)(H,24,25)
InChIKeyGTDQXNRDSVOFKG-UHFFFAOYSA-N
XLogP4.02
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-(isoquinoline-1-carbonylamino)-11-oxa-3-thiatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxylic acid with MolForge

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Related Compounds

propyl 4-[[2-(trifluoromethyl)benzoyl]amino]-11-oxa-3-thiatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxylate
CID 25003090
4-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-N-(2,2,2-trifluoroethyl)-11-oxa-3-thiatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide
CID 25007403
N-(cyclohexylmethyl)isoquinoline-1-carboxamide
CID 1438626
N-tert-butylisoquinoline-1-carboxamide
CID 62046176
2-hydroxy-3-(isoquinoline-1-carbonylamino)propanoic acid
CID 66166243
N-(2-benzylphenyl)isoquinoline-1-carboxamide
CID 60600275
N-[(2R)-2-(dimethylamino)-2-phenylethyl]isoquinoline-1-carboxamide
CID 52821972
N-(2-piperidin-1-ylpyrimidin-5-yl)isoquinoline-1-carboxamide
CID 122298631
N-(2-chloropropyl)isoquinoline-1-carboxamide
CID 114296363
N-[(3R)-1-benzylpyrrolidin-3-yl]isoquinoline-1-carboxamide
CID 95254725
N-[4-[(2R)-oxolan-2-yl]butyl]isoquinoline-1-carboxamide
CID 126435802
N-cyanoisoquinoline-1-carboxamide
CID 79195408

Frequently Asked Questions

What is the IUPAC name of 4-(isoquinoline-1-carbonylamino)-11-oxa-3-thiatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxylic acid?
The IUPAC name of 4-(isoquinoline-1-carbonylamino)-11-oxa-3-thiatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxylic acid (CID 69227405) is 4-(isoquinoline-1-carbonylamino)-11-oxa-3-thiatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxylic acid.
What is the SMILES notation for 4-(isoquinoline-1-carbonylamino)-11-oxa-3-thiatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxylic acid?
The canonical SMILES for 4-(isoquinoline-1-carbonylamino)-11-oxa-3-thiatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxylic acid is O=C(O)c1c(NC(=O)c2nccc3ccccc23)sc2c1CC1CCC2O1.
What is the InChIKey of 4-(isoquinoline-1-carbonylamino)-11-oxa-3-thiatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxylic acid?
The InChIKey is GTDQXNRDSVOFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4S/c23-18(16-12-4-2-1-3-10(12)7-8-21-16)22-19-15(20(24)25)13-9-11-5-6-14(26-11)17(13)27-19/h1-4,7-8,11,14H,5-6,9H2,(H,22,23)(H,24,25).
What are the key properties of 4-(isoquinoline-1-carbonylamino)-11-oxa-3-thiatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxylic acid?
4-(isoquinoline-1-carbonylamino)-11-oxa-3-thiatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxylic acid has a molecular weight of 380.43 g/mol, XLogP of 4.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(isoquinoline-1-carbonylamino)-11-oxa-3-thiatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxylic acid is sourced from PubChem (CID 69227405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).