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

C23H27NO7 — CID 130408860

IUPAC7-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCc1cc(-c2ccc3c(c2)C(=O)NCC3)ccc1[C@@H](O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H27NO7/c1-11-8-13(14-3-2-12-6-7-24-23(30)16(12)9-14)4-5-15(11)18(26)22-21(29)20(28)19(27)17(10-25)31-22/h2-5,8-9,17-22,25-29H,6-7,10H2,1H3,(H,24,30)/t17-,18-,19-,20+,21+,22-/m1/s1
InChIKeyJEGXNQLNJFZGCZ-YGBDOONVSA-N
MW429.47 g/mol
LogP-0.18
Rot. Bonds4

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

7-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 130408860) has the molecular formula C23H27NO7 and a molecular weight of 429.47 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]-3,4-dihydro-2H-isoquinolin-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]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID130408860
Molecular FormulaC23H27NO7
Molecular Weight429.47 g/mol
Exact Mass429.18
IUPAC Name7-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCc1cc(-c2ccc3c(c2)C(=O)NCC3)ccc1[C@@H](O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H27NO7/c1-11-8-13(14-3-2-12-6-7-24-23(30)16(12)9-14)4-5-15(11)18(26)22-21(29)20(28)19(27)17(10-25)31-22/h2-5,8-9,17-22,25-29H,6-7,10H2,1H3,(H,24,30)/t17-,18-,19-,20+,21+,22-/m1/s1
InChIKeyJEGXNQLNJFZGCZ-YGBDOONVSA-N
XLogP-0.18
TPSA139.48 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.47
LogP ≤ 5-0.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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

7-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-2H-isoquinolin-1-one
CID 130408992
3-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]-N-methylbenzamide
CID 130409041
3-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-methylbenzamide
CID 130409082
N-methyl-3-[4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]benzamide
CID 130409100
3-[4-[(S)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-methylbenzamide
CID 130408951
N-methyl-3-[3-methyl-4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]benzamide
CID 130409032
3-[4-[(S)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]-N-methylbenzamide
CID 130408883
Isoquinolin-1(2H)-ones, 1b
CID 134611902
Isoquinolin-1(2H)-ones, 1c
CID 134611903
N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-2,3-dimethylbenzamide
CID 51941954
N-methyl-3-[3-(trifluoromethyl)-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]benzamide
CID 71099229
3-[3-fluoro-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]-N-methylbenzamide
CID 71099235

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]-3,4-dihydro-2H-isoquinolin-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]-3,4-dihydro-2H-isoquinolin-1-one (CID 130408860) is 7-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-3,4-dihydro-2H-isoquinolin-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]-3,4-dihydro-2H-isoquinolin-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]-3,4-dihydro-2H-isoquinolin-1-one is Cc1cc(-c2ccc3c(c2)C(=O)NCC3)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]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is JEGXNQLNJFZGCZ-YGBDOONVSA-N. The full InChI is InChI=1S/C23H27NO7/c1-11-8-13(14-3-2-12-6-7-24-23(30)16(12)9-14)4-5-15(11)18(26)22-21(29)20(28)19(27)17(10-25)31-22/h2-5,8-9,17-22,25-29H,6-7,10H2,1H3,(H,24,30)/t17-,18-,19-,20+,21+,22-/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]-3,4-dihydro-2H-isoquinolin-1-one?
7-[4-[(R)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 429.47 g/mol, XLogP of -0.18, 4 rotatable bonds, 6 hydrogen bond donors, and 7 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]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 130408860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).