2,3-dihydroxy-6-[[(5R)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]benzoic acid

C18H17NO6 — CID 162975700

IUPAC2,3-dihydroxy-6-[[(5R)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]benzoic acid
SMILESO=C(O)c1c(C[C@H]2NCCc3cc4c(cc32)OCO4)ccc(O)c1O
InChIInChI=1S/C18H17NO6/c20-13-2-1-10(16(17(13)21)18(22)23)5-12-11-7-15-14(24-8-25-15)6-9(11)3-4-19-12/h1-2,6-7,12,19-21H,3-5,8H2,(H,22,23)/t12-/m1/s1
InChIKeyIVKPCKRCFSDXIE-GFCCVEGCSA-N
MW343.34 g/mol
LogP1.95
Rot. Bonds3

About 2,3-dihydroxy-6-[[(5R)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]benzoic acid

2,3-dihydroxy-6-[[(5R)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]benzoic acid (PubChem CID 162975700) has the molecular formula C18H17NO6 and a molecular weight of 343.34 g/mol. Its IUPAC name is 2,3-dihydroxy-6-[[(5R)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2,3-dihydroxy-6-[[(5R)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]benzoic acid
PubChem CID162975700
Molecular FormulaC18H17NO6
Molecular Weight343.34 g/mol
Exact Mass343.11
IUPAC Name2,3-dihydroxy-6-[[(5R)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]benzoic acid
SMILESO=C(O)c1c(C[C@H]2NCCc3cc4c(cc32)OCO4)ccc(O)c1O
InChIInChI=1S/C18H17NO6/c20-13-2-1-10(16(17(13)21)18(22)23)5-12-11-7-15-14(24-8-25-15)6-9(11)3-4-19-12/h1-2,6-7,12,19-21H,3-5,8H2,(H,22,23)/t12-/m1/s1
InChIKeyIVKPCKRCFSDXIE-GFCCVEGCSA-N
XLogP1.95
TPSA108.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 2,3-dihydroxy-6-[[(5R)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[5-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-1,3-benzodioxol-4-yl]-2,2-dimethylpropan-1-one
CID 10716565
5-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline;dihydrochloride
CID 21494283
5-[(4-phenylmethoxyphenyl)methyl]-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline;hydrochloride
CID 46842656
5-(2-ethylbutyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline
CID 106781056
5-[[4-(4-chloro-3-pyridinyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline;2,2,2-trifluoroacetic acid
CID 69269726
5-[(6,7-dimethoxynaphthalen-2-yl)methyl]-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline;hydrochloride
CID 131878630
5-(1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline
CID 4643659
6-[(3,4-dimethoxyphenyl)methyl]-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline
CID 22643361
5-[2-(1-methylpyrazol-4-yl)ethyl]-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline
CID 106781805
1-(1H-indol-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 121305536
hydron;1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;chloride
CID 91827708
methanesulfonic acid;(1S)-1-(naphthalen-1-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 86627064

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-6-[[(5R)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]benzoic acid?
The IUPAC name of 2,3-dihydroxy-6-[[(5R)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]benzoic acid (CID 162975700) is 2,3-dihydroxy-6-[[(5R)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]benzoic acid.
What is the SMILES notation for 2,3-dihydroxy-6-[[(5R)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]benzoic acid?
The canonical SMILES for 2,3-dihydroxy-6-[[(5R)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]benzoic acid is O=C(O)c1c(C[C@H]2NCCc3cc4c(cc32)OCO4)ccc(O)c1O.
What is the InChIKey of 2,3-dihydroxy-6-[[(5R)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]benzoic acid?
The InChIKey is IVKPCKRCFSDXIE-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H17NO6/c20-13-2-1-10(16(17(13)21)18(22)23)5-12-11-7-15-14(24-8-25-15)6-9(11)3-4-19-12/h1-2,6-7,12,19-21H,3-5,8H2,(H,22,23)/t12-/m1/s1.
What are the key properties of 2,3-dihydroxy-6-[[(5R)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]benzoic acid?
2,3-dihydroxy-6-[[(5R)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]benzoic acid has a molecular weight of 343.34 g/mol, XLogP of 1.95, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-6-[[(5R)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]benzoic acid is sourced from PubChem (CID 162975700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).