2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-hydroxy-4-methoxyisoquinolin-1-one

C22H24N2O4 — CID 156756716

IUPAC2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-hydroxy-4-methoxyisoquinolin-1-one
SMILESCOc1cn(C[C@H](O)CN2CCc3ccccc3C2)c(=O)c2ccc(O)cc12
InChIInChI=1S/C22H24N2O4/c1-28-21-14-24(22(27)19-7-6-17(25)10-20(19)21)13-18(26)12-23-9-8-15-4-2-3-5-16(15)11-23/h2-7,10,14,18,25-26H,8-9,11-13H2,1H3/t18-/m1/s1
InChIKeyFAMGXXLMMLKYOQ-GOSISDBHSA-N
MW380.44 g/mol
LogP2.13
Rot. Bonds5

About 2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-hydroxy-4-methoxyisoquinolin-1-one

2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-hydroxy-4-methoxyisoquinolin-1-one (PubChem CID 156756716) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-hydroxy-4-methoxyisoquinolin-1-one.

Molecular Properties

Compound Name2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-hydroxy-4-methoxyisoquinolin-1-one
PubChem CID156756716
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-hydroxy-4-methoxyisoquinolin-1-one
SMILESCOc1cn(C[C@H](O)CN2CCc3ccccc3C2)c(=O)c2ccc(O)cc12
InChIInChI=1S/C22H24N2O4/c1-28-21-14-24(22(27)19-7-6-17(25)10-20(19)21)13-18(26)12-23-9-8-15-4-2-3-5-16(15)11-23/h2-7,10,14,18,25-26H,8-9,11-13H2,1H3/t18-/m1/s1
InChIKeyFAMGXXLMMLKYOQ-GOSISDBHSA-N
XLogP2.13
TPSA74.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-hydroxy-4-methoxyisoquinolin-1-one with MolForge

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Related Compounds

(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 40840925
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 40840923
3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-methoxy-1H-quinazoline-2,4-dione
CID 170392769
3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-morpholin-4-ylquinazolin-4-one
CID 156756726
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methylindol-1-yl)propan-2-ol
CID 177371282
3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylquinazolin-4-one
CID 47556817
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methylpiperazin-2-one
CID 76684826
4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]methyl]phenol
CID 129062379
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-ethylimidazol-1-yl)propan-2-ol
CID 109411205
3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-(4-methoxyphenyl)quinazoline-2,4-dione
CID 177076988
3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-[(4-hydroxyphenyl)methyl]quinazoline-2,4-dione
CID 177076986
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-methoxyphenoxy)acetamide
CID 90328740

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-hydroxy-4-methoxyisoquinolin-1-one?
The IUPAC name of 2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-hydroxy-4-methoxyisoquinolin-1-one (CID 156756716) is 2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-hydroxy-4-methoxyisoquinolin-1-one.
What is the SMILES notation for 2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-hydroxy-4-methoxyisoquinolin-1-one?
The canonical SMILES for 2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-hydroxy-4-methoxyisoquinolin-1-one is COc1cn(C[C@H](O)CN2CCc3ccccc3C2)c(=O)c2ccc(O)cc12.
What is the InChIKey of 2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-hydroxy-4-methoxyisoquinolin-1-one?
The InChIKey is FAMGXXLMMLKYOQ-GOSISDBHSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-28-21-14-24(22(27)19-7-6-17(25)10-20(19)21)13-18(26)12-23-9-8-15-4-2-3-5-16(15)11-23/h2-7,10,14,18,25-26H,8-9,11-13H2,1H3/t18-/m1/s1.
What are the key properties of 2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-hydroxy-4-methoxyisoquinolin-1-one?
2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-hydroxy-4-methoxyisoquinolin-1-one has a molecular weight of 380.44 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-hydroxy-4-methoxyisoquinolin-1-one is sourced from PubChem (CID 156756716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).