N-[3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-nitrobenzamide

C26H27N3O5 — CID 20646964

IUPACN-[3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-nitrobenzamide
SMILESCOc1cc2c(cc1OC)CN(CCc1cccc(NC(=O)c3ccccc3[N+](=O)[O-])c1)CC2
InChIInChI=1S/C26H27N3O5/c1-33-24-15-19-11-13-28(17-20(19)16-25(24)34-2)12-10-18-6-5-7-21(14-18)27-26(30)22-8-3-4-9-23(22)29(31)32/h3-9,14-16H,10-13,17H2,1-2H3,(H,27,30)
InChIKeyFHEUVQZMSOMVAZ-UHFFFAOYSA-N
MW461.52 g/mol
LogP4.47
Rot. Bonds8

About N-[3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-nitrobenzamide

N-[3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-nitrobenzamide (PubChem CID 20646964) has the molecular formula C26H27N3O5 and a molecular weight of 461.52 g/mol. Its IUPAC name is N-[3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-nitrobenzamide
PubChem CID20646964
Molecular FormulaC26H27N3O5
Molecular Weight461.52 g/mol
Exact Mass461.20
IUPAC NameN-[3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-nitrobenzamide
SMILESCOc1cc2c(cc1OC)CN(CCc1cccc(NC(=O)c3ccccc3[N+](=O)[O-])c1)CC2
InChIInChI=1S/C26H27N3O5/c1-33-24-15-19-11-13-28(17-20(19)16-25(24)34-2)12-10-18-6-5-7-21(14-18)27-26(30)22-8-3-4-9-23(22)29(31)32/h3-9,14-16H,10-13,17H2,1-2H3,(H,27,30)
InChIKeyFHEUVQZMSOMVAZ-UHFFFAOYSA-N
XLogP4.47
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 54.47
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-[4-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]phenyl]-2-nitrobenzamide
CID 20646975
methyl 4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-2-nitrobenzoate
CID 25223300
4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N-[(2-nitrophenyl)methyl]aniline
CID 141405014
ethane;2-nitro-N-(3-propylphenyl)benzamide
CID 90843010
N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]-2-methylbenzamide
CID 22004551
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-methoxy-9-methylidene-10H-acridine-4-carboxamide
CID 89020586
2-amino-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methoxyphenyl]benzamide
CID 70011881
4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]aniline;N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-nitro-4-(trifluoromethyl)benzamide;2-nitro-4-(trifluoromethyl)benzoic acid;2-nitro-4-(trifluoromethyl)benzoyl chloride
CID 159890626
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 122188621
6,7-dimethoxy-2-[2-(2-nitrophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 53390918
N-[3-[3-(dimethylamino)-3-oxopropyl]phenyl]-2-nitrobenzamide
CID 43912124
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-(dodecanoylamino)benzamide
CID 122188659

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-nitrobenzamide?
The IUPAC name of N-[3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-nitrobenzamide (CID 20646964) is N-[3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-nitrobenzamide.
What is the SMILES notation for N-[3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-nitrobenzamide?
The canonical SMILES for N-[3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-nitrobenzamide is COc1cc2c(cc1OC)CN(CCc1cccc(NC(=O)c3ccccc3[N+](=O)[O-])c1)CC2.
What is the InChIKey of N-[3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-nitrobenzamide?
The InChIKey is FHEUVQZMSOMVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5/c1-33-24-15-19-11-13-28(17-20(19)16-25(24)34-2)12-10-18-6-5-7-21(14-18)27-26(30)22-8-3-4-9-23(22)29(31)32/h3-9,14-16H,10-13,17H2,1-2H3,(H,27,30).
What are the key properties of N-[3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-nitrobenzamide?
N-[3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-nitrobenzamide has a molecular weight of 461.52 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-nitrobenzamide is sourced from PubChem (CID 20646964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).