(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

C21H27NO3 — CID 906072

IUPAC(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
SMILESCOc1cc2c(cc1O)CCN(/C(C)=C1/C(=O)C[C@@H]3[C@H]1C3(C)C)[C@@H]2C
InChIInChI=1S/C21H27NO3/c1-11-14-9-18(25-5)16(23)8-13(14)6-7-22(11)12(2)19-17(24)10-15-20(19)21(15,3)4/h8-9,11,15,20,23H,6-7,10H2,1-5H3/b19-12-/t11-,15-,20-/m1/s1
InChIKeyKJMAECMWADQLQD-ZAFDRSKGSA-N
MW341.45 g/mol
LogP3.84
Rot. Bonds2

About (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

(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 (PubChem CID 906072) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID906072
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name(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
SMILESCOc1cc2c(cc1O)CCN(/C(C)=C1/C(=O)C[C@@H]3[C@H]1C3(C)C)[C@@H]2C
InChIInChI=1S/C21H27NO3/c1-11-14-9-18(25-5)16(23)8-13(14)6-7-22(11)12(2)19-17(24)10-15-20(19)21(15,3)4/h8-9,11,15,20,23H,6-7,10H2,1-5H3/b19-12-/t11-,15-,20-/m1/s1
InChIKeyKJMAECMWADQLQD-ZAFDRSKGSA-N
XLogP3.84
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

furan-2-yl-(6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 2898369
1-[(1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-morpholin-4-ium-4-ylethanone
CID 6954071
N-[3-(6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]prop-2-enamide
CID 166412248
methyl (E)-4-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobut-2-enoate
CID 146099514
(6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidin-5-yl]methanone
CID 138635437
(1R)-N-benzyl-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 906733
[3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]-(6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 166336141
(8R,9S,14S)-3-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 138394878
(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-morpholin-4-ylmethanone
CID 4529458
(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
[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-2-ylmethanone
CID 8016137
(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-4-ylmethanone
CID 110713100

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc2c(cc1O)CCN(/C(C)=C1/C(=O)C[C@@H]3[C@H]1C3(C)C)[C@@H]2C.
What is the InChIKey of (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?
The InChIKey is KJMAECMWADQLQD-ZAFDRSKGSA-N. The full InChI is InChI=1S/C21H27NO3/c1-11-14-9-18(25-5)16(23)8-13(14)6-7-22(11)12(2)19-17(24)10-15-20(19)21(15,3)4/h8-9,11,15,20,23H,6-7,10H2,1-5H3/b19-12-/t11-,15-,20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 341.45 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 906072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).