4-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-2-methoxybenzoic acid

C17H15NO5 — CID 91190704

IUPAC4-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-2-methoxybenzoic acid
SMILESCOc1cc(-n2c(O)c3c(c2O)[C@H]2C=C[C@@H]3C2)ccc1C(=O)O
InChIInChI=1S/C17H15NO5/c1-23-12-7-10(4-5-11(12)17(21)22)18-15(19)13-8-2-3-9(6-8)14(13)16(18)20/h2-5,7-9,19-20H,6H2,1H3,(H,21,22)/t8-,9+
InChIKeyGCDDZZDPBPAJBN-DTORHVGOSA-N
MW313.31 g/mol
LogP2.74
Rot. Bonds3

About 4-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-2-methoxybenzoic acid

4-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-2-methoxybenzoic acid (PubChem CID 91190704) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is 4-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-2-methoxybenzoic acid
PubChem CID91190704
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Name4-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-2-methoxybenzoic acid
SMILESCOc1cc(-n2c(O)c3c(c2O)[C@H]2C=C[C@@H]3C2)ccc1C(=O)O
InChIInChI=1S/C17H15NO5/c1-23-12-7-10(4-5-11(12)17(21)22)18-15(19)13-8-2-3-9(6-8)14(13)16(18)20/h2-5,7-9,19-20H,6H2,1H3,(H,21,22)/t8-,9+
InChIKeyGCDDZZDPBPAJBN-DTORHVGOSA-N
XLogP2.74
TPSA91.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-2-methoxybenzoic acid?
The IUPAC name of 4-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-2-methoxybenzoic acid (CID 91190704) is 4-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-2-methoxybenzoic acid.
What is the SMILES notation for 4-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-2-methoxybenzoic acid?
The canonical SMILES for 4-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-2-methoxybenzoic acid is COc1cc(-n2c(O)c3c(c2O)[C@H]2C=C[C@@H]3C2)ccc1C(=O)O.
What is the InChIKey of 4-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-2-methoxybenzoic acid?
The InChIKey is GCDDZZDPBPAJBN-DTORHVGOSA-N. The full InChI is InChI=1S/C17H15NO5/c1-23-12-7-10(4-5-11(12)17(21)22)18-15(19)13-8-2-3-9(6-8)14(13)16(18)20/h2-5,7-9,19-20H,6H2,1H3,(H,21,22)/t8-,9+.
What are the key properties of 4-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-2-methoxybenzoic acid?
4-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-2-methoxybenzoic acid has a molecular weight of 313.31 g/mol, XLogP of 2.74, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-2-methoxybenzoic acid is sourced from PubChem (CID 91190704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).