7-[3-methyl-4-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxyphenyl]-2H-isoquinolin-1-one

C23H25NO7 — CID 130455372

IUPAC7-[3-methyl-4-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxyphenyl]-2H-isoquinolin-1-one
SMILESCc1cc(-c2ccc3cc[nH]c(=O)c3c2)ccc1O[C@H]1O[C@H](CO)[C@@H](O)[C@](C)(O)[C@@H]1O
InChIInChI=1S/C23H25NO7/c1-12-9-14(15-4-3-13-7-8-24-21(28)16(13)10-15)5-6-17(12)30-22-20(27)23(2,29)19(26)18(11-25)31-22/h3-10,18-20,22,25-27,29H,11H2,1-2H3,(H,24,28)/t18-,19-,20-,22+,23+/m1/s1
InChIKeyZSYWGYZFHBXZFZ-UJNULRONSA-N
MW427.45 g/mol
LogP1.07
Rot. Bonds4

About 7-[3-methyl-4-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxyphenyl]-2H-isoquinolin-1-one

7-[3-methyl-4-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxyphenyl]-2H-isoquinolin-1-one (PubChem CID 130455372) has the molecular formula C23H25NO7 and a molecular weight of 427.45 g/mol. Its IUPAC name is 7-[3-methyl-4-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxyphenyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-[3-methyl-4-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxyphenyl]-2H-isoquinolin-1-one
PubChem CID130455372
Molecular FormulaC23H25NO7
Molecular Weight427.45 g/mol
Exact Mass427.16
IUPAC Name7-[3-methyl-4-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxyphenyl]-2H-isoquinolin-1-one
SMILESCc1cc(-c2ccc3cc[nH]c(=O)c3c2)ccc1O[C@H]1O[C@H](CO)[C@@H](O)[C@](C)(O)[C@@H]1O
InChIInChI=1S/C23H25NO7/c1-12-9-14(15-4-3-13-7-8-24-21(28)16(13)10-15)5-6-17(12)30-22-20(27)23(2,29)19(26)18(11-25)31-22/h3-10,18-20,22,25-27,29H,11H2,1-2H3,(H,24,28)/t18-,19-,20-,22+,23+/m1/s1
InChIKeyZSYWGYZFHBXZFZ-UJNULRONSA-N
XLogP1.07
TPSA132.24 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 51.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 7-[3-methyl-4-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxyphenyl]-2H-isoquinolin-1-one with MolForge

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Related Compounds

(2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-methyl-2-[2-methyl-4-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]phenoxy]oxane-3,4,5-triol
CID 90402416
2-[7-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-oxoisoquinolin-2-yl]acetic acid
CID 121355439
[5-acetyloxy-6-[2,6-dimethyl-4-(1-oxo-2H-isoquinolin-7-yl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;7-[3,5-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-isoquinolin-1-one;methane
CID 167582694
2-[2-(dimethylamino)ethyl]-7-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]isoquinolin-1-one
CID 121355444
(2R,3S,5S)-6-(hydroxymethyl)-2-[4-(4-hydroxy-3-methylphenyl)-2-methylphenoxy]-3-methyloxane-3,4,5-triol
CID 134423321
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
methyl 3-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]benzoate
CID 85471159
6-(hydroxymethyl)-2-[4-[3-(4-methoxy-3-methylphenyl)phenyl]-2-methylphenoxy]-3-methyloxane-3,4,5-triol
CID 123911590
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
3-fluoro-N-methyl-5-[3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]benzamide
CID 90402216
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
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

Frequently Asked Questions

What is the IUPAC name of 7-[3-methyl-4-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxyphenyl]-2H-isoquinolin-1-one?
The IUPAC name of 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) is 7-[3-methyl-4-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxyphenyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 7-[3-methyl-4-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxyphenyl]-2H-isoquinolin-1-one?
The canonical SMILES for 7-[3-methyl-4-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxyphenyl]-2H-isoquinolin-1-one is Cc1cc(-c2ccc3cc[nH]c(=O)c3c2)ccc1O[C@H]1O[C@H](CO)[C@@H](O)[C@](C)(O)[C@@H]1O.
What is the InChIKey of 7-[3-methyl-4-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxyphenyl]-2H-isoquinolin-1-one?
The InChIKey is ZSYWGYZFHBXZFZ-UJNULRONSA-N. The full InChI is InChI=1S/C23H25NO7/c1-12-9-14(15-4-3-13-7-8-24-21(28)16(13)10-15)5-6-17(12)30-22-20(27)23(2,29)19(26)18(11-25)31-22/h3-10,18-20,22,25-27,29H,11H2,1-2H3,(H,24,28)/t18-,19-,20-,22+,23+/m1/s1.
What are the key properties of 7-[3-methyl-4-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxyphenyl]-2H-isoquinolin-1-one?
7-[3-methyl-4-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxyphenyl]-2H-isoquinolin-1-one has a molecular weight of 427.45 g/mol, XLogP of 1.07, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-methyl-4-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxyphenyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 130455372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).