4-[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]naphthalene-1-carboxylic acid

C20H17NO4 — CID 90991416

IUPAC4-[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]naphthalene-1-carboxylic acid
SMILESO=C(O)c1ccc(-n2c(O)c3c(c2O)[C@H]2CC[C@@H]3C2)c2ccccc12
InChIInChI=1S/C20H17NO4/c22-18-16-10-5-6-11(9-10)17(16)19(23)21(18)15-8-7-14(20(24)25)12-3-1-2-4-13(12)15/h1-4,7-8,10-11,22-23H,5-6,9H2,(H,24,25)/t10-,11+
InChIKeyHJQCUVIAWQWSBE-PHIMTYICSA-N
MW335.36 g/mol
LogP4.10
Rot. Bonds2

About 4-[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]naphthalene-1-carboxylic acid

4-[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]naphthalene-1-carboxylic acid (PubChem CID 90991416) has the molecular formula C20H17NO4 and a molecular weight of 335.36 g/mol. Its IUPAC name is 4-[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name4-[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]naphthalene-1-carboxylic acid
PubChem CID90991416
Molecular FormulaC20H17NO4
Molecular Weight335.36 g/mol
Exact Mass335.12
IUPAC Name4-[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]naphthalene-1-carboxylic acid
SMILESO=C(O)c1ccc(-n2c(O)c3c(c2O)[C@H]2CC[C@@H]3C2)c2ccccc12
InChIInChI=1S/C20H17NO4/c22-18-16-10-5-6-11(9-10)17(16)19(23)21(18)15-8-7-14(20(24)25)12-3-1-2-4-13(12)15/h1-4,7-8,10-11,22-23H,5-6,9H2,(H,24,25)/t10-,11+
InChIKeyHJQCUVIAWQWSBE-PHIMTYICSA-N
XLogP4.10
TPSA82.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]naphthalene-1-carboxylic acid?
The IUPAC name of 4-[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]naphthalene-1-carboxylic acid (CID 90991416) is 4-[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]naphthalene-1-carboxylic acid.
What is the SMILES notation for 4-[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]naphthalene-1-carboxylic acid?
The canonical SMILES for 4-[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]naphthalene-1-carboxylic acid is O=C(O)c1ccc(-n2c(O)c3c(c2O)[C@H]2CC[C@@H]3C2)c2ccccc12.
What is the InChIKey of 4-[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]naphthalene-1-carboxylic acid?
The InChIKey is HJQCUVIAWQWSBE-PHIMTYICSA-N. The full InChI is InChI=1S/C20H17NO4/c22-18-16-10-5-6-11(9-10)17(16)19(23)21(18)15-8-7-14(20(24)25)12-3-1-2-4-13(12)15/h1-4,7-8,10-11,22-23H,5-6,9H2,(H,24,25)/t10-,11+.
What are the key properties of 4-[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]naphthalene-1-carboxylic acid?
4-[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]naphthalene-1-carboxylic acid has a molecular weight of 335.36 g/mol, XLogP of 4.10, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 90991416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).