2-[7-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-oxoisoquinolin-2-yl]acetic acid

C24H25NO9 — CID 121355439

IUPAC2-[7-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-oxoisoquinolin-2-yl]acetic acid
SMILESCc1cc(-c2ccc3ccn(CC(=O)O)c(=O)c3c2)ccc1OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C24H25NO9/c1-12-8-14(4-5-17(12)33-24-22(31)21(30)20(29)18(11-26)34-24)15-3-2-13-6-7-25(10-19(27)28)23(32)16(13)9-15/h2-9,18,20-22,24,26,29-31H,10-11H2,1H3,(H,27,28)
InChIKeyATHBLNQNZNMHQT-UHFFFAOYSA-N
MW471.46 g/mol
LogP0.24
Rot. Bonds6

About 2-[7-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-oxoisoquinolin-2-yl]acetic acid

2-[7-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-oxoisoquinolin-2-yl]acetic acid (PubChem CID 121355439) has the molecular formula C24H25NO9 and a molecular weight of 471.46 g/mol. Its IUPAC name is 2-[7-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-oxoisoquinolin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-oxoisoquinolin-2-yl]acetic acid
PubChem CID121355439
Molecular FormulaC24H25NO9
Molecular Weight471.46 g/mol
Exact Mass471.15
IUPAC Name2-[7-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-oxoisoquinolin-2-yl]acetic acid
SMILESCc1cc(-c2ccc3ccn(CC(=O)O)c(=O)c3c2)ccc1OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C24H25NO9/c1-12-8-14(4-5-17(12)33-24-22(31)21(30)20(29)18(11-26)34-24)15-3-2-13-6-7-25(10-19(27)28)23(32)16(13)9-15/h2-9,18,20-22,24,26,29-31H,10-11H2,1H3,(H,27,28)
InChIKeyATHBLNQNZNMHQT-UHFFFAOYSA-N
XLogP0.24
TPSA158.68 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.46
LogP ≤ 50.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

2-[2-(dimethylamino)ethyl]-7-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]isoquinolin-1-one
CID 121355444
2-[7-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-oxoisoquinolin-2-yl]-N-pyridin-3-ylacetamide
CID 121355456
1-N,3-N-dimethyl-5-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxamide
CID 71099149
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-(6-methoxy-3-pyridinyl)-2-methylphenoxy]oxane-3,4,5-triol
CID 164835810
methyl 5-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pyridine-3-carboxylate
CID 130455356
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]phenoxy]oxane-3,4,5-triol
CID 164835814
4-[3-chloro-4-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoic acid
CID 118180536
7-[3-methyl-4-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxyphenyl]-2H-isoquinolin-1-one
CID 130455372
(2R,3S,4S,5S,6R)-2-[4-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]-2-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 164835835
6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 130469527
7-[4-[(R)-hydroxy-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-2-propan-2-ylisoquinolin-1-one
CID 130429463
2-[4-[5-[hydroxy(methoxy)methyl]-3-pyridinyl]-2-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163443034

Frequently Asked Questions

What is the IUPAC name of 2-[7-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-oxoisoquinolin-2-yl]acetic acid?
The IUPAC name of 2-[7-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-oxoisoquinolin-2-yl]acetic acid (CID 121355439) is 2-[7-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-oxoisoquinolin-2-yl]acetic acid.
What is the SMILES notation for 2-[7-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-oxoisoquinolin-2-yl]acetic acid?
The canonical SMILES for 2-[7-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-oxoisoquinolin-2-yl]acetic acid is Cc1cc(-c2ccc3ccn(CC(=O)O)c(=O)c3c2)ccc1OC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 2-[7-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-oxoisoquinolin-2-yl]acetic acid?
The InChIKey is ATHBLNQNZNMHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO9/c1-12-8-14(4-5-17(12)33-24-22(31)21(30)20(29)18(11-26)34-24)15-3-2-13-6-7-25(10-19(27)28)23(32)16(13)9-15/h2-9,18,20-22,24,26,29-31H,10-11H2,1H3,(H,27,28).
What are the key properties of 2-[7-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-oxoisoquinolin-2-yl]acetic acid?
2-[7-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-oxoisoquinolin-2-yl]acetic acid has a molecular weight of 471.46 g/mol, XLogP of 0.24, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-oxoisoquinolin-2-yl]acetic acid is sourced from PubChem (CID 121355439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).