(2R,3S,4R,5R)-2-[(R)-hydroxy(1,2,3,4-tetrahydroisoquinolin-8-yl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol

C22H25N3O4 — CID 122496829

IUPAC(2R,3S,4R,5R)-2-[(R)-hydroxy(1,2,3,4-tetrahydroisoquinolin-8-yl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol
SMILESCc1ccnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2cccc3c2CNCC3)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H25N3O4/c1-12-5-9-24-21-14(12)7-10-25(21)22-19(28)18(27)20(29-22)17(26)15-4-2-3-13-6-8-23-11-16(13)15/h2-5,7,9-10,17-20,22-23,26-28H,6,8,11H2,1H3/t17-,18+,19-,20-,22-/m1/s1
InChIKeyYVZRLPROGRAAKF-AIYVTKCESA-N
MW395.46 g/mol
LogP1.34
Rot. Bonds3

About (2R,3S,4R,5R)-2-[(R)-hydroxy(1,2,3,4-tetrahydroisoquinolin-8-yl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol

(2R,3S,4R,5R)-2-[(R)-hydroxy(1,2,3,4-tetrahydroisoquinolin-8-yl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol (PubChem CID 122496829) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-[(R)-hydroxy(1,2,3,4-tetrahydroisoquinolin-8-yl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-[(R)-hydroxy(1,2,3,4-tetrahydroisoquinolin-8-yl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol
PubChem CID122496829
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name(2R,3S,4R,5R)-2-[(R)-hydroxy(1,2,3,4-tetrahydroisoquinolin-8-yl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol
SMILESCc1ccnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2cccc3c2CNCC3)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H25N3O4/c1-12-5-9-24-21-14(12)7-10-25(21)22-19(28)18(27)20(29-22)17(26)15-4-2-3-13-6-8-23-11-16(13)15/h2-5,7,9-10,17-20,22-23,26-28H,6,8,11H2,1H3/t17-,18+,19-,20-,22-/m1/s1
InChIKeyYVZRLPROGRAAKF-AIYVTKCESA-N
XLogP1.34
TPSA99.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2R,3S,4R,5R)-2-[(R)-hydroxy(1,2,3,4-tetrahydroisoquinolin-8-yl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol with MolForge

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Related Compounds

7-[(5R)-5-C-(4-Chlorophenyl)-beta-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 122497020
Prmt5-IN-2
CID 122497021
Lly-283
CID 122669401
US10428104, Example 85
CID 122482704
US10428104, Example 112
CID 122497045
2-[[7-[(2R,3R,4S,5R)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]acetaldehyde
CID 138753159
(2S,3S,4R,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol
CID 168274283
5-(2-Naphthalenyl)-7-|A-D-ribofuranosyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 49784055
(2R,3S,4R,5R)-2-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 122482709
US10428104, Example 60
CID 122482730
US10709709, Example 56
CID 132205208
(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[4-(2,2-dimethoxyethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 135308090

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-[(R)-hydroxy(1,2,3,4-tetrahydroisoquinolin-8-yl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-[(R)-hydroxy(1,2,3,4-tetrahydroisoquinolin-8-yl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol (CID 122496829) is (2R,3S,4R,5R)-2-[(R)-hydroxy(1,2,3,4-tetrahydroisoquinolin-8-yl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-[(R)-hydroxy(1,2,3,4-tetrahydroisoquinolin-8-yl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-[(R)-hydroxy(1,2,3,4-tetrahydroisoquinolin-8-yl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol is Cc1ccnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2cccc3c2CNCC3)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-[(R)-hydroxy(1,2,3,4-tetrahydroisoquinolin-8-yl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol?
The InChIKey is YVZRLPROGRAAKF-AIYVTKCESA-N. The full InChI is InChI=1S/C22H25N3O4/c1-12-5-9-24-21-14(12)7-10-25(21)22-19(28)18(27)20(29-22)17(26)15-4-2-3-13-6-8-23-11-16(13)15/h2-5,7,9-10,17-20,22-23,26-28H,6,8,11H2,1H3/t17-,18+,19-,20-,22-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-[(R)-hydroxy(1,2,3,4-tetrahydroisoquinolin-8-yl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol?
(2R,3S,4R,5R)-2-[(R)-hydroxy(1,2,3,4-tetrahydroisoquinolin-8-yl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol has a molecular weight of 395.46 g/mol, XLogP of 1.34, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-[(R)-hydroxy(1,2,3,4-tetrahydroisoquinolin-8-yl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol is sourced from PubChem (CID 122496829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).