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

C62H57ClF9N7O14 — CID 159890626

IUPAC4-[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
SMILESCOc1cc2c(cc1OC)CN(CCc1ccc(N)cc1)CC2.COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc1)CC2.O=C(Cl)c1ccc(C(F)(F)F)cc1[N+](=O)[O-].O=C(O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C27H26F3N3O5.C19H24N2O2.C8H3ClF3NO3.C8H4F3NO4/c1-37-24-13-18-10-12-32(16-19(18)14-25(24)38-2)11-9-17-3-6-21(7-4-17)31-26(34)22-8-5-20(27(28,29)30)15-23(22)33(35)36;1-22-18-11-15-8-10-21(13-16(15)12-19(18)23-2)9-7-14-3-5-17(20)6-4-14;9-7(14)5-2-1-4(8(10,11)12)3-6(5)13(15)16;9-8(10,11)4-1-2-5(7(13)14)6(3-4)12(15)16/h3-8,13-15H,9-12,16H2,1-2H3,(H,31,34);3-6,11-12H,7-10,13,20H2,1-2H3;1-3H;1-3H,(H,13,14)
InChIKeyNURZLEPFPJZQKW-UHFFFAOYSA-N
MW1330.61 g/mol
LogP13.68
Rot. Bonds17

About 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

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 (PubChem CID 159890626) has the molecular formula C62H57ClF9N7O14 and a molecular weight of 1330.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID159890626
Molecular FormulaC62H57ClF9N7O14
Molecular Weight1330.61 g/mol
Exact Mass1329.35
IUPAC Name4-[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
SMILESCOc1cc2c(cc1OC)CN(CCc1ccc(N)cc1)CC2.COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc1)CC2.O=C(Cl)c1ccc(C(F)(F)F)cc1[N+](=O)[O-].O=C(O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C27H26F3N3O5.C19H24N2O2.C8H3ClF3NO3.C8H4F3NO4/c1-37-24-13-18-10-12-32(16-19(18)14-25(24)38-2)11-9-17-3-6-21(7-4-17)31-26(34)22-8-5-20(27(28,29)30)15-23(22)33(35)36;1-22-18-11-15-8-10-21(13-16(15)12-19(18)23-2)9-7-14-3-5-17(20)6-4-14;9-7(14)5-2-1-4(8(10,11)12)3-6(5)13(15)16;9-8(10,11)4-1-2-5(7(13)14)6(3-4)12(15)16/h3-8,13-15H,9-12,16H2,1-2H3,(H,31,34);3-6,11-12H,7-10,13,20H2,1-2H3;1-3H;1-3H,(H,13,14)
InChIKeyNURZLEPFPJZQKW-UHFFFAOYSA-N
XLogP13.68
TPSA282.31 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001330.61
LogP ≤ 513.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

1-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-4-(trifluoromethyl)benzene-1,2-dicarboxamide
CID 70011165
methyl 4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-2-nitrobenzoate
CID 25223300
1-(4-aminophenyl)-3-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]urea
CID 44565509
N-[3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-nitrobenzamide
CID 20646964
4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]aniline
CID 10041227
N-[4-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]phenyl]-2-nitrobenzamide
CID 20646975
N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]-2-methylbenzamide
CID 22004551
4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N-[(2-nitrophenyl)methyl]aniline
CID 141405014
4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-2-(quinoline-2-carbonylamino)benzoic acid;2,2,2-trifluoroacetic acid
CID 54581538
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 122188621
9H-fluoren-9-ylmethyl N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]carbamate
CID 122188658
6-amino-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-1,3-benzodioxole-5-carboxamide;quinoline-3-carboxylic acid
CID 172782919

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2c(cc1OC)CN(CCc1ccc(N)cc1)CC2.COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc1)CC2.O=C(Cl)c1ccc(C(F)(F)F)cc1[N+](=O)[O-].O=C(O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 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?
The InChIKey is NURZLEPFPJZQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O5.C19H24N2O2.C8H3ClF3NO3.C8H4F3NO4/c1-37-24-13-18-10-12-32(16-19(18)14-25(24)38-2)11-9-17-3-6-21(7-4-17)31-26(34)22-8-5-20(27(28,29)30)15-23(22)33(35)36;1-22-18-11-15-8-10-21(13-16(15)12-19(18)23-2)9-7-14-3-5-17(20)6-4-14;9-7(14)5-2-1-4(8(10,11)12)3-6(5)13(15)16;9-8(10,11)4-1-2-5(7(13)14)6(3-4)12(15)16/h3-8,13-15H,9-12,16H2,1-2H3,(H,31,34);3-6,11-12H,7-10,13,20H2,1-2H3;1-3H;1-3H,(H,13,14).
What are the key properties of 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?
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 has a molecular weight of 1330.61 g/mol, XLogP of 13.68, 17 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159890626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).