(4R)-2-[6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol

C20H26N4O4 — CID 99773998

IUPAC(4R)-2-[6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol
SMILESCOc1ccc(OC)c2c1CN(c1cc(N3CCC[C@@H]3CO)ncn1)C[C@@H]2O
InChIInChI=1S/C20H26N4O4/c1-27-16-5-6-17(28-2)20-14(16)9-23(10-15(20)26)18-8-19(22-12-21-18)24-7-3-4-13(24)11-25/h5-6,8,12-13,15,25-26H,3-4,7,9-11H2,1-2H3/t13-,15+/m1/s1
InChIKeyFQZBALRCYZECSB-HIFRSBDPSA-N
MW386.45 g/mol
LogP1.51
Rot. Bonds5

About (4R)-2-[6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol

(4R)-2-[6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol (PubChem CID 99773998) has the molecular formula C20H26N4O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is (4R)-2-[6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol.

Molecular Properties

Compound Name(4R)-2-[6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol
PubChem CID99773998
Molecular FormulaC20H26N4O4
Molecular Weight386.45 g/mol
Exact Mass386.20
IUPAC Name(4R)-2-[6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol
SMILESCOc1ccc(OC)c2c1CN(c1cc(N3CCC[C@@H]3CO)ncn1)C[C@@H]2O
InChIInChI=1S/C20H26N4O4/c1-27-16-5-6-17(28-2)20-14(16)9-23(10-15(20)26)18-8-19(22-12-21-18)24-7-3-4-13(24)11-25/h5-6,8,12-13,15,25-26H,3-4,7,9-11H2,1-2H3/t13-,15+/m1/s1
InChIKeyFQZBALRCYZECSB-HIFRSBDPSA-N
XLogP1.51
TPSA91.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4R)-2-[6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol with MolForge

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Related Compounds

[(2S)-1-(6-thiomorpholin-4-ylpyrimidin-4-yl)pyrrolidin-2-yl]methanol
CID 95763979
2-(2-amino-6-methylpyrimidin-4-yl)-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol
CID 56807665
[1-[6-(4-cyclohexyloxypiperidin-1-yl)pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 133300212
[(2R)-1-[6-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 100838350
[1-[6-[(4-methoxy-2,3-dihydro-1H-inden-1-yl)amino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 133361728
[1-(3,4-dimethoxyphenyl)piperidin-2-yl]methanol
CID 117028012
(4R)-2-(2-cyclopropylpyrimidin-4-yl)-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol
CID 99077008
(3S)-1-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]piperidine-3-carboxamide
CID 95763836
[(2S)-1-[6-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 95763994
4-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide
CID 95763946
[1-[6-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 133298633
[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 80795011

Frequently Asked Questions

What is the IUPAC name of (4R)-2-[6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol?
The IUPAC name of (4R)-2-[6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol (CID 99773998) is (4R)-2-[6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol.
What is the SMILES notation for (4R)-2-[6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol?
The canonical SMILES for (4R)-2-[6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol is COc1ccc(OC)c2c1CN(c1cc(N3CCC[C@@H]3CO)ncn1)C[C@@H]2O.
What is the InChIKey of (4R)-2-[6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol?
The InChIKey is FQZBALRCYZECSB-HIFRSBDPSA-N. The full InChI is InChI=1S/C20H26N4O4/c1-27-16-5-6-17(28-2)20-14(16)9-23(10-15(20)26)18-8-19(22-12-21-18)24-7-3-4-13(24)11-25/h5-6,8,12-13,15,25-26H,3-4,7,9-11H2,1-2H3/t13-,15+/m1/s1.
What are the key properties of (4R)-2-[6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol?
(4R)-2-[6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol has a molecular weight of 386.45 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-[6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol is sourced from PubChem (CID 99773998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).