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

C26H31NO7 — CID 130429463

IUPAC7-[4-[(R)-hydroxy-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-2-propan-2-ylisoquinolin-1-one
SMILESCc1cc(-c2ccc3ccn(C(C)C)c(=O)c3c2)ccc1[C@@H](O)[C@H]1OC(CO)[C@@H](O)C(O)C1O
InChIInChI=1S/C26H31NO7/c1-13(2)27-9-8-15-4-5-17(11-19(15)26(27)33)16-6-7-18(14(3)10-16)21(29)25-24(32)23(31)22(30)20(12-28)34-25/h4-11,13,20-25,28-32H,12H2,1-3H3/t20?,21-,22-,23?,24?,25-/m1/s1
InChIKeyYXCCASZYDZARSN-FPAWJATQSA-N
MW469.53 g/mol
LogP1.43
Rot. Bonds5

About 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

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 (PubChem CID 130429463) has the molecular formula C26H31NO7 and a molecular weight of 469.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[4-[(R)-hydroxy-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-2-propan-2-ylisoquinolin-1-one
PubChem CID130429463
Molecular FormulaC26H31NO7
Molecular Weight469.53 g/mol
Exact Mass469.21
IUPAC Name7-[4-[(R)-hydroxy-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-2-propan-2-ylisoquinolin-1-one
SMILESCc1cc(-c2ccc3ccn(C(C)C)c(=O)c3c2)ccc1[C@@H](O)[C@H]1OC(CO)[C@@H](O)C(O)C1O
InChIInChI=1S/C26H31NO7/c1-13(2)27-9-8-15-4-5-17(11-19(15)26(27)33)16-6-7-18(14(3)10-16)21(29)25-24(32)23(31)22(30)20(12-28)34-25/h4-11,13,20-25,28-32H,12H2,1-3H3/t20?,21-,22-,23?,24?,25-/m1/s1
InChIKeyYXCCASZYDZARSN-FPAWJATQSA-N
XLogP1.43
TPSA132.38 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 51.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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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)-[(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
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
3-cyano-5-[4-[(R)-hydroxy-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-methylbenzamide
CID 130429547
(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)-hydroxy-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-2-propan-2-ylisoquinolin-1-one?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(-c2ccc3ccn(C(C)C)c(=O)c3c2)ccc1[C@@H](O)[C@H]1OC(CO)[C@@H](O)C(O)C1O.
What is the InChIKey of 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?
The InChIKey is YXCCASZYDZARSN-FPAWJATQSA-N. The full InChI is InChI=1S/C26H31NO7/c1-13(2)27-9-8-15-4-5-17(11-19(15)26(27)33)16-6-7-18(14(3)10-16)21(29)25-24(32)23(31)22(30)20(12-28)34-25/h4-11,13,20-25,28-32H,12H2,1-3H3/t20?,21-,22-,23?,24?,25-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 469.53 g/mol, XLogP of 1.43, 5 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,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-2-propan-2-ylisoquinolin-1-one is sourced from PubChem (CID 130429463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).