6,7-dimethoxy-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinoline

C26H26N2O6 — CID 55409734

IUPAC6,7-dimethoxy-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)C(c1ccccc1)N(Cc1cc([N+](=O)[O-])cc3c1OCOC3)CC2
InChIInChI=1S/C26H26N2O6/c1-31-23-12-18-8-9-27(25(17-6-4-3-5-7-17)22(18)13-24(23)32-2)14-19-10-21(28(29)30)11-20-15-33-16-34-26(19)20/h3-7,10-13,25H,8-9,14-16H2,1-2H3
InChIKeyNHPFHHHVYLFGFM-UHFFFAOYSA-N
MW462.50 g/mol
LogP4.63
Rot. Bonds6

About 6,7-dimethoxy-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinoline

6,7-dimethoxy-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinoline (PubChem CID 55409734) has the molecular formula C26H26N2O6 and a molecular weight of 462.50 g/mol. Its IUPAC name is 6,7-dimethoxy-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6,7-dimethoxy-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinoline
PubChem CID55409734
Molecular FormulaC26H26N2O6
Molecular Weight462.50 g/mol
Exact Mass462.18
IUPAC Name6,7-dimethoxy-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)C(c1ccccc1)N(Cc1cc([N+](=O)[O-])cc3c1OCOC3)CC2
InChIInChI=1S/C26H26N2O6/c1-31-23-12-18-8-9-27(25(17-6-4-3-5-7-17)22(18)13-24(23)32-2)14-19-10-21(28(29)30)11-20-15-33-16-34-26(19)20/h3-7,10-13,25H,8-9,14-16H2,1-2H3
InChIKeyNHPFHHHVYLFGFM-UHFFFAOYSA-N
XLogP4.63
TPSA83.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(1S)-2-benzyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline
CID 25389894
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-nitrophenyl)ethanone
CID 55331575
2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 51434142
5-[[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-1,2-oxazole
CID 31392658
1-[3-methoxy-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]ethanone
CID 2128201
N-[1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-4-yl]benzamide
CID 33103415
2-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-nitroisoindole-1,3-dione
CID 43001031
1-(4-chlorophenyl)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 174547872
3-[[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-5-(furan-2-yl)-1,2-oxazole
CID 26012428
1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-nitrophenoxy)ethanone
CID 26900229
(2-chloro-5-nitrophenyl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 55331288
2-[4-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]sulfonyl-1-(furan-2-yl)ethanone
CID 160762296

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6,7-dimethoxy-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinoline (CID 55409734) is 6,7-dimethoxy-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6,7-dimethoxy-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6,7-dimethoxy-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinoline is COc1cc2c(cc1OC)C(c1ccccc1)N(Cc1cc([N+](=O)[O-])cc3c1OCOC3)CC2.
What is the InChIKey of 6,7-dimethoxy-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is NHPFHHHVYLFGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O6/c1-31-23-12-18-8-9-27(25(17-6-4-3-5-7-17)22(18)13-24(23)32-2)14-19-10-21(28(29)30)11-20-15-33-16-34-26(19)20/h3-7,10-13,25H,8-9,14-16H2,1-2H3.
What are the key properties of 6,7-dimethoxy-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinoline?
6,7-dimethoxy-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 462.50 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 55409734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).