N-[(2S)-2-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]propyl]-1-(4-nitrophenyl)methanimine

C21H25N3O4 — CID 102399319

IUPACN-[(2S)-2-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]propyl]-1-(4-nitrophenyl)methanimine
SMILESCOc1cc2c(cc1OC)[C@@H]([C@@H](C)C/N=C/c1ccc([N+](=O)[O-])cc1)NCC2
InChIInChI=1S/C21H25N3O4/c1-14(12-22-13-15-4-6-17(7-5-15)24(25)26)21-18-11-20(28-3)19(27-2)10-16(18)8-9-23-21/h4-7,10-11,13-14,21,23H,8-9,12H2,1-3H3/b22-13+/t14-,21+/m0/s1
InChIKeyPOVGHRUXSAFAOV-DDYIDRCXSA-N
MW383.45 g/mol
LogP3.55
Rot. Bonds7

About N-[(2S)-2-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]propyl]-1-(4-nitrophenyl)methanimine

N-[(2S)-2-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]propyl]-1-(4-nitrophenyl)methanimine (PubChem CID 102399319) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is N-[(2S)-2-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]propyl]-1-(4-nitrophenyl)methanimine.

Molecular Properties

Compound NameN-[(2S)-2-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]propyl]-1-(4-nitrophenyl)methanimine
PubChem CID102399319
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC NameN-[(2S)-2-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]propyl]-1-(4-nitrophenyl)methanimine
SMILESCOc1cc2c(cc1OC)[C@@H]([C@@H](C)C/N=C/c1ccc([N+](=O)[O-])cc1)NCC2
InChIInChI=1S/C21H25N3O4/c1-14(12-22-13-15-4-6-17(7-5-15)24(25)26)21-18-11-20(28-3)19(27-2)10-16(18)8-9-23-21/h4-7,10-11,13-14,21,23H,8-9,12H2,1-3H3/b22-13+/t14-,21+/m0/s1
InChIKeyPOVGHRUXSAFAOV-DDYIDRCXSA-N
XLogP3.55
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-4-nitrophenol
CID 3091754
1-(2,4-dinitrophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 155541048
(1R)-6,7-dimethoxy-1-(3-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline
CID 672624
(1S)-6,7-dimethoxy-1-(2-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline
CID 761155
(1S)-6,7-dimethoxy-1-methyl-2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 23622170
(3R,10bS)-8,9-dimethoxy-3-(4-nitrophenyl)-1,2,3,5,6,10b-hexahydroimidazo[5,1-a]isoquinoline
CID 10991879
(2S)-1-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]propan-2-ol
CID 101016948
methyl 2-[(1S)-6,7-dimethoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 8847361
bis[(1S)-6,7-dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 155555655
6,7-dimethoxy-1-(2-methylbutyl)-1,2,3,4-tetrahydroisoquinoline
CID 106778754
(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-phenylmethanol;hydrochloride
CID 141227263
1-[6,7-dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 2828613

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]propyl]-1-(4-nitrophenyl)methanimine?
The IUPAC name of N-[(2S)-2-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]propyl]-1-(4-nitrophenyl)methanimine (CID 102399319) is N-[(2S)-2-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]propyl]-1-(4-nitrophenyl)methanimine.
What is the SMILES notation for N-[(2S)-2-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]propyl]-1-(4-nitrophenyl)methanimine?
The canonical SMILES for N-[(2S)-2-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]propyl]-1-(4-nitrophenyl)methanimine is COc1cc2c(cc1OC)[C@@H]([C@@H](C)C/N=C/c1ccc([N+](=O)[O-])cc1)NCC2.
What is the InChIKey of N-[(2S)-2-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]propyl]-1-(4-nitrophenyl)methanimine?
The InChIKey is POVGHRUXSAFAOV-DDYIDRCXSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-14(12-22-13-15-4-6-17(7-5-15)24(25)26)21-18-11-20(28-3)19(27-2)10-16(18)8-9-23-21/h4-7,10-11,13-14,21,23H,8-9,12H2,1-3H3/b22-13+/t14-,21+/m0/s1.
What are the key properties of N-[(2S)-2-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]propyl]-1-(4-nitrophenyl)methanimine?
N-[(2S)-2-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]propyl]-1-(4-nitrophenyl)methanimine has a molecular weight of 383.45 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]propyl]-1-(4-nitrophenyl)methanimine is sourced from PubChem (CID 102399319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).