1-[(1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-morpholin-4-ium-4-ylethanone

C17H25N2O4+ — CID 6954071

IUPAC1-[(1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-morpholin-4-ium-4-ylethanone
SMILESCOc1cc2c(cc1O)CCN(C(=O)C[NH+]1CCOCC1)[C@@H]2C
InChIInChI=1S/C17H24N2O4/c1-12-14-10-16(22-2)15(20)9-13(14)3-4-19(12)17(21)11-18-5-7-23-8-6-18/h9-10,12,20H,3-8,11H2,1-2H3/p+1/t12-/m1/s1
InChIKeyQEHHKGMHPPPFAW-GFCCVEGCSA-O
MW321.40 g/mol
LogP-0.24
Rot. Bonds3

About 1-[(1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-morpholin-4-ium-4-ylethanone

1-[(1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-morpholin-4-ium-4-ylethanone (PubChem CID 6954071) has the molecular formula C17H25N2O4+ and a molecular weight of 321.40 g/mol. Its IUPAC name is 1-[(1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-morpholin-4-ium-4-ylethanone.

Molecular Properties

Compound Name1-[(1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-morpholin-4-ium-4-ylethanone
PubChem CID6954071
Molecular FormulaC17H25N2O4+
Molecular Weight321.40 g/mol
Exact Mass321.18
IUPAC Name1-[(1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-morpholin-4-ium-4-ylethanone
SMILESCOc1cc2c(cc1O)CCN(C(=O)C[NH+]1CCOCC1)[C@@H]2C
InChIInChI=1S/C17H24N2O4/c1-12-14-10-16(22-2)15(20)9-13(14)3-4-19(12)17(21)11-18-5-7-23-8-6-18/h9-10,12,20H,3-8,11H2,1-2H3/p+1/t12-/m1/s1
InChIKeyQEHHKGMHPPPFAW-GFCCVEGCSA-O
XLogP-0.24
TPSA63.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-morpholin-4-ium-4-ylethanone with MolForge

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Related Compounds

(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-morpholin-4-ylmethanone
CID 4529458
furan-2-yl-(6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 2898369
(1S,2E,5R)-2-[1-[(1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one
CID 906072
[(1R,4aR,8aS)-6-hydroxy-7-methoxy-1-methyl-3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl]-[25-[(1S)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]methanone
CID 129426892
N-[3-(6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]prop-2-enamide
CID 166412248
[3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]-(6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 166336141
methyl (E)-4-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobut-2-enoate
CID 146099514
N-[2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-propylcyclopentanecarboxamide
CID 42710944
3-(2-amino-1,3-thiazol-4-yl)-1-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 74238370
(E)-1-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 7097303
(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-4-ylmethanone
CID 110713100
(1R)-2-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-6-ol
CID 163032541

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-morpholin-4-ium-4-ylethanone?
The IUPAC name of 1-[(1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-morpholin-4-ium-4-ylethanone (CID 6954071) is 1-[(1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-morpholin-4-ium-4-ylethanone.
What is the SMILES notation for 1-[(1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-morpholin-4-ium-4-ylethanone?
The canonical SMILES for 1-[(1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-morpholin-4-ium-4-ylethanone is COc1cc2c(cc1O)CCN(C(=O)C[NH+]1CCOCC1)[C@@H]2C.
What is the InChIKey of 1-[(1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-morpholin-4-ium-4-ylethanone?
The InChIKey is QEHHKGMHPPPFAW-GFCCVEGCSA-O. The full InChI is InChI=1S/C17H24N2O4/c1-12-14-10-16(22-2)15(20)9-13(14)3-4-19(12)17(21)11-18-5-7-23-8-6-18/h9-10,12,20H,3-8,11H2,1-2H3/p+1/t12-/m1/s1.
What are the key properties of 1-[(1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-morpholin-4-ium-4-ylethanone?
1-[(1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-morpholin-4-ium-4-ylethanone has a molecular weight of 321.40 g/mol, XLogP of -0.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-morpholin-4-ium-4-ylethanone is sourced from PubChem (CID 6954071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).