(4S)-2-[(1R,2R)-2-[4-(1-aminoisoquinolin-7-yl)-2-methylphenyl]-2-hydroxy-1-methoxyethyl]-5-(hydroxymethyl)oxolane-3,4-diol

C24H28N2O6 — CID 130429576

IUPAC(4S)-2-[(1R,2R)-2-[4-(1-aminoisoquinolin-7-yl)-2-methylphenyl]-2-hydroxy-1-methoxyethyl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCO[C@@H](C1OC(CO)[C@@H](O)C1O)[C@H](O)c1ccc(-c2ccc3ccnc(N)c3c2)cc1C
InChIInChI=1S/C24H28N2O6/c1-12-9-14(15-4-3-13-7-8-26-24(25)17(13)10-15)5-6-16(12)19(28)22(31-2)23-21(30)20(29)18(11-27)32-23/h3-10,18-23,27-30H,11H2,1-2H3,(H2,25,26)/t18?,19-,20-,21?,22-,23?/m1/s1
InChIKeyBKXPBEZRIWEMEJ-ZXEZBUSMSA-N
MW440.50 g/mol
LogP1.32
Rot. Bonds6

About (4S)-2-[(1R,2R)-2-[4-(1-aminoisoquinolin-7-yl)-2-methylphenyl]-2-hydroxy-1-methoxyethyl]-5-(hydroxymethyl)oxolane-3,4-diol

(4S)-2-[(1R,2R)-2-[4-(1-aminoisoquinolin-7-yl)-2-methylphenyl]-2-hydroxy-1-methoxyethyl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 130429576) has the molecular formula C24H28N2O6 and a molecular weight of 440.50 g/mol. Its IUPAC name is (4S)-2-[(1R,2R)-2-[4-(1-aminoisoquinolin-7-yl)-2-methylphenyl]-2-hydroxy-1-methoxyethyl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(4S)-2-[(1R,2R)-2-[4-(1-aminoisoquinolin-7-yl)-2-methylphenyl]-2-hydroxy-1-methoxyethyl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID130429576
Molecular FormulaC24H28N2O6
Molecular Weight440.50 g/mol
Exact Mass440.19
IUPAC Name(4S)-2-[(1R,2R)-2-[4-(1-aminoisoquinolin-7-yl)-2-methylphenyl]-2-hydroxy-1-methoxyethyl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCO[C@@H](C1OC(CO)[C@@H](O)C1O)[C@H](O)c1ccc(-c2ccc3ccnc(N)c3c2)cc1C
InChIInChI=1S/C24H28N2O6/c1-12-9-14(15-4-3-13-7-8-26-24(25)17(13)10-15)5-6-16(12)19(28)22(31-2)23-21(30)20(29)18(11-27)32-23/h3-10,18-23,27-30H,11H2,1-2H3,(H2,25,26)/t18?,19-,20-,21?,22-,23?/m1/s1
InChIKeyBKXPBEZRIWEMEJ-ZXEZBUSMSA-N
XLogP1.32
TPSA138.29 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 51.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (4S)-2-[(1R,2R)-2-[4-(1-aminoisoquinolin-7-yl)-2-methylphenyl]-2-hydroxy-1-methoxyethyl]-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Related Compounds

(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-(hydroxymethyl)-6-[(R)-hydroxy-[2-methyl-4-[2-(methylamino)-4-pyridinyl]phenyl]methyl]oxane-3,4,5-triol
CID 130409028
(3S,6R)-2-(hydroxymethyl)-6-[(R)-hydroxy-[2-methyl-4-[2-(methylamino)-4-pyridinyl]phenyl]methyl]oxane-3,4,5-triol
CID 130429628
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)-hydroxy-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-2-methylisoquinolin-1-one
CID 130409051
(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
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-[4-[(S)-hydroxy-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-methylbenzamide
CID 121355428
3-[4-[(R)-hydroxy-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N,N-dimethylbenzamide
CID 130429556
7-[4-[(R)-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-hydroxymethyl]-3-methylphenyl]-2-methylisoquinolin-1-one
CID 153303964
5-[3-methyl-4-[(1R)-1-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enyl]phenyl]pyridine-3-carbonitrile
CID 165157913

Frequently Asked Questions

What is the IUPAC name of (4S)-2-[(1R,2R)-2-[4-(1-aminoisoquinolin-7-yl)-2-methylphenyl]-2-hydroxy-1-methoxyethyl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (4S)-2-[(1R,2R)-2-[4-(1-aminoisoquinolin-7-yl)-2-methylphenyl]-2-hydroxy-1-methoxyethyl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 130429576) is (4S)-2-[(1R,2R)-2-[4-(1-aminoisoquinolin-7-yl)-2-methylphenyl]-2-hydroxy-1-methoxyethyl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (4S)-2-[(1R,2R)-2-[4-(1-aminoisoquinolin-7-yl)-2-methylphenyl]-2-hydroxy-1-methoxyethyl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (4S)-2-[(1R,2R)-2-[4-(1-aminoisoquinolin-7-yl)-2-methylphenyl]-2-hydroxy-1-methoxyethyl]-5-(hydroxymethyl)oxolane-3,4-diol is CO[C@@H](C1OC(CO)[C@@H](O)C1O)[C@H](O)c1ccc(-c2ccc3ccnc(N)c3c2)cc1C.
What is the InChIKey of (4S)-2-[(1R,2R)-2-[4-(1-aminoisoquinolin-7-yl)-2-methylphenyl]-2-hydroxy-1-methoxyethyl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is BKXPBEZRIWEMEJ-ZXEZBUSMSA-N. The full InChI is InChI=1S/C24H28N2O6/c1-12-9-14(15-4-3-13-7-8-26-24(25)17(13)10-15)5-6-16(12)19(28)22(31-2)23-21(30)20(29)18(11-27)32-23/h3-10,18-23,27-30H,11H2,1-2H3,(H2,25,26)/t18?,19-,20-,21?,22-,23?/m1/s1.
What are the key properties of (4S)-2-[(1R,2R)-2-[4-(1-aminoisoquinolin-7-yl)-2-methylphenyl]-2-hydroxy-1-methoxyethyl]-5-(hydroxymethyl)oxolane-3,4-diol?
(4S)-2-[(1R,2R)-2-[4-(1-aminoisoquinolin-7-yl)-2-methylphenyl]-2-hydroxy-1-methoxyethyl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 440.50 g/mol, XLogP of 1.32, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[(1R,2R)-2-[4-(1-aminoisoquinolin-7-yl)-2-methylphenyl]-2-hydroxy-1-methoxyethyl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 130429576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).