(1S)-6,7-dimethoxy-1-methyl-2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline

C18H20N2O4 — CID 23622170

IUPAC(1S)-6,7-dimethoxy-1-methyl-2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)[C@H](C)N(c1ccc([N+](=O)[O-])cc1)CC2
InChIInChI=1S/C18H20N2O4/c1-12-16-11-18(24-3)17(23-2)10-13(16)8-9-19(12)14-4-6-15(7-5-14)20(21)22/h4-7,10-12H,8-9H2,1-3H3/t12-/m0/s1
InChIKeyWEMOGULWVIWQHB-LBPRGKRZSA-N
MW328.37 g/mol
LogP3.74
Rot. Bonds4

About (1S)-6,7-dimethoxy-1-methyl-2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline

(1S)-6,7-dimethoxy-1-methyl-2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 23622170) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is (1S)-6,7-dimethoxy-1-methyl-2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name(1S)-6,7-dimethoxy-1-methyl-2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
PubChem CID23622170
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name(1S)-6,7-dimethoxy-1-methyl-2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)[C@H](C)N(c1ccc([N+](=O)[O-])cc1)CC2
InChIInChI=1S/C18H20N2O4/c1-12-16-11-18(24-3)17(23-2)10-13(16)8-9-19(12)14-4-6-15(7-5-14)20(21)22/h4-7,10-12H,8-9H2,1-3H3/t12-/m0/s1
InChIKeyWEMOGULWVIWQHB-LBPRGKRZSA-N
XLogP3.74
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-[4-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione
CID 99736666
bis[(1S)-6,7-dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 155555655
1-[6,7-dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 2828613
(10bS)-3-(2,4-dichlorophenyl)-8,9-dimethoxy-1-(4-nitrophenyl)-6,10b-dihydro-5H-[1,2,4]triazolo[3,4-a]isoquinoline
CID 42545228
6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinoline
CID 22646
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-nitrophenyl)ethanone
CID 55331575
(3R,10bS)-8,9-dimethoxy-3-(4-nitrophenyl)-1,2,3,5,6,10b-hexahydroimidazo[5,1-a]isoquinoline
CID 10991879
6,7-dimethoxy-1,2-diphenyl-3,4-dihydro-1H-isoquinoline
CID 122227728
[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone
CID 2223283
methyl 2-[(1S)-6,7-dimethoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 8847361
6,7-dimethoxy-2-[3-(4-nitrophenoxy)propyl]-1-(phenoxymethyl)-3,4-dihydro-1H-isoquinoline
CID 53390923
(13S,13aS)-10,11-dimethoxy-13-[4-(4-nitrophenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 92853947

Frequently Asked Questions

What is the IUPAC name of (1S)-6,7-dimethoxy-1-methyl-2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of (1S)-6,7-dimethoxy-1-methyl-2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline (CID 23622170) is (1S)-6,7-dimethoxy-1-methyl-2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for (1S)-6,7-dimethoxy-1-methyl-2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for (1S)-6,7-dimethoxy-1-methyl-2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline is COc1cc2c(cc1OC)[C@H](C)N(c1ccc([N+](=O)[O-])cc1)CC2.
What is the InChIKey of (1S)-6,7-dimethoxy-1-methyl-2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is WEMOGULWVIWQHB-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-12-16-11-18(24-3)17(23-2)10-13(16)8-9-19(12)14-4-6-15(7-5-14)20(21)22/h4-7,10-12H,8-9H2,1-3H3/t12-/m0/s1.
What are the key properties of (1S)-6,7-dimethoxy-1-methyl-2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline?
(1S)-6,7-dimethoxy-1-methyl-2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 328.37 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-6,7-dimethoxy-1-methyl-2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 23622170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).