7-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-2-methylisoquinolin-1-one

C24H27NO7 — CID 130409051

IUPAC7-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-2-methylisoquinolin-1-one
SMILESCc1cc(-c2ccc3ccn(C)c(=O)c3c2)ccc1[C@@H](O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H27NO7/c1-12-9-14(15-4-3-13-7-8-25(2)24(31)17(13)10-15)5-6-16(12)19(27)23-22(30)21(29)20(28)18(11-26)32-23/h3-10,18-23,26-30H,11H2,1-2H3/t18-,19-,20-,21+,22+,23-/m1/s1
InChIKeyRDECCMMREUFDLH-LAAXVVMPSA-N
MW441.48 g/mol
LogP0.39
Rot. Bonds4

About 7-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-2-methylisoquinolin-1-one

7-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-2-methylisoquinolin-1-one (PubChem CID 130409051) has the molecular formula C24H27NO7 and a molecular weight of 441.48 g/mol. Its IUPAC name is 7-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name7-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-2-methylisoquinolin-1-one
PubChem CID130409051
Molecular FormulaC24H27NO7
Molecular Weight441.48 g/mol
Exact Mass441.18
IUPAC Name7-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-2-methylisoquinolin-1-one
SMILESCc1cc(-c2ccc3ccn(C)c(=O)c3c2)ccc1[C@@H](O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H27NO7/c1-12-9-14(15-4-3-13-7-8-25(2)24(31)17(13)10-15)5-6-16(12)19(27)23-22(30)21(29)20(28)18(11-26)32-23/h3-10,18-23,26-30H,11H2,1-2H3/t18-,19-,20-,21+,22+,23-/m1/s1
InChIKeyRDECCMMREUFDLH-LAAXVVMPSA-N
XLogP0.39
TPSA132.38 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 50.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 7-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-2-methylisoquinolin-1-one with MolForge

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Related Compounds

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
7-[4-[(R)-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-hydroxymethyl]-3-methylphenyl]-2-methylisoquinolin-1-one
CID 153303964
(3S,6R)-2-(hydroxymethyl)-6-[(R)-hydroxy-[2-methyl-4-(2-methyl-4-pyridinyl)phenyl]methyl]oxane-3,4,5-triol
CID 145368795
(2R,3S,4S,5S,6R)-2-[(R)-[4-(3-amino-1H-indazol-5-yl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 130408881
(2R,3S,4S,5S,6R)-2-[(R)-[4-(4-bromo-3,5-difluorophenyl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 146296585
3-[4-[(R)-hydroxy-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N,N-dimethylbenzamide
CID 130429556
3-[4-[(S)-hydroxy-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-methylbenzamide
CID 121355428
(3S,6R)-2-(hydroxymethyl)-6-[(R)-hydroxy-[2-methyl-4-[2-(methylamino)-4-pyridinyl]phenyl]methyl]oxane-3,4,5-triol
CID 130429628
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[(R)-hydroxy-[2-methyl-4-[2-(methylamino)-4-pyridinyl]phenyl]methyl]oxane-3,4,5-triol
CID 130409028
3-cyano-5-[4-[(R)-hydroxy-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-methylbenzamide
CID 130429547
5-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-propan-2-ylpyridine-3-carboxamide
CID 130408826
2-[2-(dimethylamino)ethyl]-7-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]isoquinolin-1-one
CID 121355444

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-2-methylisoquinolin-1-one?
The IUPAC name of 7-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-2-methylisoquinolin-1-one (CID 130409051) is 7-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-2-methylisoquinolin-1-one.
What is the SMILES notation for 7-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-2-methylisoquinolin-1-one?
The canonical SMILES for 7-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-2-methylisoquinolin-1-one is Cc1cc(-c2ccc3ccn(C)c(=O)c3c2)ccc1[C@@H](O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of 7-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-2-methylisoquinolin-1-one?
The InChIKey is RDECCMMREUFDLH-LAAXVVMPSA-N. The full InChI is InChI=1S/C24H27NO7/c1-12-9-14(15-4-3-13-7-8-25(2)24(31)17(13)10-15)5-6-16(12)19(27)23-22(30)21(29)20(28)18(11-26)32-23/h3-10,18-23,26-30H,11H2,1-2H3/t18-,19-,20-,21+,22+,23-/m1/s1.
What are the key properties of 7-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-2-methylisoquinolin-1-one?
7-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-2-methylisoquinolin-1-one has a molecular weight of 441.48 g/mol, XLogP of 0.39, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-2-methylisoquinolin-1-one is sourced from PubChem (CID 130409051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).