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

C24H27NO6 — CID 153303964

IUPAC7-[4-[(R)-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-hydroxymethyl]-3-methylphenyl]-2-methylisoquinolin-1-one
SMILESCc1cc(-c2ccc3ccn(C)c(=O)c3c2)ccc1[C@@H](O)[C@H]1OC(CO)[C@@H](O)CC1O
InChIInChI=1S/C24H27NO6/c1-13-9-15(16-4-3-14-7-8-25(2)24(30)18(14)10-16)5-6-17(13)22(29)23-20(28)11-19(27)21(12-26)31-23/h3-10,19-23,26-29H,11-12H2,1-2H3/t19-,20?,21?,22+,23-/m0/s1
InChIKeyYWDUIBGWQMMTNE-BYIRKFIVSA-N
MW425.48 g/mol
LogP1.42
Rot. Bonds4

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

7-[4-[(R)-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-hydroxymethyl]-3-methylphenyl]-2-methylisoquinolin-1-one (PubChem CID 153303964) has the molecular formula C24H27NO6 and a molecular weight of 425.48 g/mol. Its IUPAC name is 7-[4-[(R)-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-hydroxymethyl]-3-methylphenyl]-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name7-[4-[(R)-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-hydroxymethyl]-3-methylphenyl]-2-methylisoquinolin-1-one
PubChem CID153303964
Molecular FormulaC24H27NO6
Molecular Weight425.48 g/mol
Exact Mass425.18
IUPAC Name7-[4-[(R)-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-hydroxymethyl]-3-methylphenyl]-2-methylisoquinolin-1-one
SMILESCc1cc(-c2ccc3ccn(C)c(=O)c3c2)ccc1[C@@H](O)[C@H]1OC(CO)[C@@H](O)CC1O
InChIInChI=1S/C24H27NO6/c1-13-9-15(16-4-3-14-7-8-25(2)24(30)18(14)10-16)5-6-17(13)22(29)23-20(28)11-19(27)21(12-26)31-23/h3-10,19-23,26-29H,11-12H2,1-2H3/t19-,20?,21?,22+,23-/m0/s1
InChIKeyYWDUIBGWQMMTNE-BYIRKFIVSA-N
XLogP1.42
TPSA112.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 51.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
(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
(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-(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
2-[7-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-oxoisoquinolin-2-yl]acetic acid
CID 121355439
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
(4S)-2-[(1R,2R)-2-[4-(1-aminoisoquinolin-7-yl)-2-methylphenyl]-2-hydroxy-1-methoxyethyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 130429576

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(R)-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-hydroxymethyl]-3-methylphenyl]-2-methylisoquinolin-1-one?
The IUPAC name of 7-[4-[(R)-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-hydroxymethyl]-3-methylphenyl]-2-methylisoquinolin-1-one (CID 153303964) is 7-[4-[(R)-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-hydroxymethyl]-3-methylphenyl]-2-methylisoquinolin-1-one.
What is the SMILES notation for 7-[4-[(R)-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-hydroxymethyl]-3-methylphenyl]-2-methylisoquinolin-1-one?
The canonical SMILES for 7-[4-[(R)-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-hydroxymethyl]-3-methylphenyl]-2-methylisoquinolin-1-one is Cc1cc(-c2ccc3ccn(C)c(=O)c3c2)ccc1[C@@H](O)[C@H]1OC(CO)[C@@H](O)CC1O.
What is the InChIKey of 7-[4-[(R)-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-hydroxymethyl]-3-methylphenyl]-2-methylisoquinolin-1-one?
The InChIKey is YWDUIBGWQMMTNE-BYIRKFIVSA-N. The full InChI is InChI=1S/C24H27NO6/c1-13-9-15(16-4-3-14-7-8-25(2)24(30)18(14)10-16)5-6-17(13)22(29)23-20(28)11-19(27)21(12-26)31-23/h3-10,19-23,26-29H,11-12H2,1-2H3/t19-,20?,21?,22+,23-/m0/s1.
What are the key properties of 7-[4-[(R)-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-hydroxymethyl]-3-methylphenyl]-2-methylisoquinolin-1-one?
7-[4-[(R)-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-hydroxymethyl]-3-methylphenyl]-2-methylisoquinolin-1-one has a molecular weight of 425.48 g/mol, XLogP of 1.42, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(R)-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-hydroxymethyl]-3-methylphenyl]-2-methylisoquinolin-1-one is sourced from PubChem (CID 153303964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).