N-[6,7-dimethoxy-3-methyl-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]benzamide

C25H25N3O5 — CID 73232088

IUPACN-[6,7-dimethoxy-3-methyl-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]benzamide
SMILESCOc1cc2c(cc1OC)C(c1ccc([N+](=O)[O-])cc1)N(NC(=O)c1ccccc1)C(C)C2
InChIInChI=1S/C25H25N3O5/c1-16-13-19-14-22(32-2)23(33-3)15-21(19)24(17-9-11-20(12-10-17)28(30)31)27(16)26-25(29)18-7-5-4-6-8-18/h4-12,14-16,24H,13H2,1-3H3,(H,26,29)
InChIKeyJDOCFGOFCKRTTI-UHFFFAOYSA-N
MW447.49 g/mol
LogP4.29
Rot. Bonds6

About N-[6,7-dimethoxy-3-methyl-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]benzamide

N-[6,7-dimethoxy-3-methyl-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]benzamide (PubChem CID 73232088) has the molecular formula C25H25N3O5 and a molecular weight of 447.49 g/mol. Its IUPAC name is N-[6,7-dimethoxy-3-methyl-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]benzamide.

Molecular Properties

Compound NameN-[6,7-dimethoxy-3-methyl-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]benzamide
PubChem CID73232088
Molecular FormulaC25H25N3O5
Molecular Weight447.49 g/mol
Exact Mass447.18
IUPAC NameN-[6,7-dimethoxy-3-methyl-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]benzamide
SMILESCOc1cc2c(cc1OC)C(c1ccc([N+](=O)[O-])cc1)N(NC(=O)c1ccccc1)C(C)C2
InChIInChI=1S/C25H25N3O5/c1-16-13-19-14-22(32-2)23(33-3)15-21(19)24(17-9-11-20(12-10-17)28(30)31)27(16)26-25(29)18-7-5-4-6-8-18/h4-12,14-16,24H,13H2,1-3H3,(H,26,29)
InChIKeyJDOCFGOFCKRTTI-UHFFFAOYSA-N
XLogP4.29
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-4-nitrobenzamide
CID 42502880
methyl 6,7-dimethoxy-4-(4-nitrophenyl)-1,4-dihydro-2,3-benzoxazine-3-carboxylate
CID 138974455
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
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-nitrophenyl)ethanone
CID 55331575
[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone
CID 2223283
(2-chloro-5-nitrophenyl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 55331288
(1S)-6,7-dimethoxy-1-methyl-2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 23622170
(6,7-dimethoxy-4-phenyl-1,4-dihydro-2,3-benzoxazin-3-yl)-phenylmethanone
CID 101451017
2-[(1S,4R)-7,8-dimethoxy-4-methyl-1-(4-nitrophenyl)-1,2,4,5-tetrahydro-2,3-benzodiazepin-3-yl]-1,3-thiazol-4-ol
CID 90903222
(4R)-7,8-dimethoxy-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxylic acid
CID 69275219
N-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-4-nitrobenzamide
CID 16822374

Frequently Asked Questions

What is the IUPAC name of N-[6,7-dimethoxy-3-methyl-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]benzamide?
The IUPAC name of N-[6,7-dimethoxy-3-methyl-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]benzamide (CID 73232088) is N-[6,7-dimethoxy-3-methyl-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]benzamide.
What is the SMILES notation for N-[6,7-dimethoxy-3-methyl-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]benzamide?
The canonical SMILES for N-[6,7-dimethoxy-3-methyl-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]benzamide is COc1cc2c(cc1OC)C(c1ccc([N+](=O)[O-])cc1)N(NC(=O)c1ccccc1)C(C)C2.
What is the InChIKey of N-[6,7-dimethoxy-3-methyl-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]benzamide?
The InChIKey is JDOCFGOFCKRTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5/c1-16-13-19-14-22(32-2)23(33-3)15-21(19)24(17-9-11-20(12-10-17)28(30)31)27(16)26-25(29)18-7-5-4-6-8-18/h4-12,14-16,24H,13H2,1-3H3,(H,26,29).
What are the key properties of N-[6,7-dimethoxy-3-methyl-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]benzamide?
N-[6,7-dimethoxy-3-methyl-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]benzamide has a molecular weight of 447.49 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6,7-dimethoxy-3-methyl-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]benzamide is sourced from PubChem (CID 73232088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).