tert-butyl 2-amino-4-isoquinolin-4-ylbenzoate;tert-butyl 4-isoquinolin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;4-isoquinolin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoic acid

C80H66N8O8 — CID 161272242

IUPACtert-butyl 2-amino-4-isoquinolin-4-ylbenzoate;tert-butyl 4-isoquinolin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;4-isoquinolin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoic acid
SMILESCC(C)(C)OC(=O)c1ccc(-c2cncc3ccccc23)cc1N.CC(C)(C)OC(=O)c1ccc(-c2cncc3ccccc23)cc1NC(=O)c1cncc(-c2ccccc2)c1.O=C(Nc1cc(-c2cncc3ccccc23)ccc1C(=O)O)c1cncc(-c2ccccc2)c1
InChIInChI=1S/C32H27N3O3.C28H19N3O3.C20H20N2O2/c1-32(2,3)38-31(37)27-14-13-22(28-20-34-17-23-11-7-8-12-26(23)28)16-29(27)35-30(36)25-15-24(18-33-19-25)21-9-5-4-6-10-21;32-27(22-12-21(15-29-16-22)18-6-2-1-3-7-18)31-26-13-19(10-11-24(26)28(33)34)25-17-30-14-20-8-4-5-9-23(20)25;1-20(2,3)24-19(23)16-9-8-13(10-18(16)21)17-12-22-11-14-6-4-5-7-15(14)17/h4-20H,1-3H3,(H,35,36);1-17H,(H,31,32)(H,33,34);4-12H,21H2,1-3H3
InChIKeyVDYYBKKUCWCDMP-UHFFFAOYSA-N
MW1267.46 g/mol
LogP17.52
Rot. Bonds12

About tert-butyl 2-amino-4-isoquinolin-4-ylbenzoate;tert-butyl 4-isoquinolin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;4-isoquinolin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoic acid

tert-butyl 2-amino-4-isoquinolin-4-ylbenzoate;tert-butyl 4-isoquinolin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;4-isoquinolin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoic acid (PubChem CID 161272242) has the molecular formula C80H66N8O8 and a molecular weight of 1267.46 g/mol. Its IUPAC name is tert-butyl 2-amino-4-isoquinolin-4-ylbenzoate;tert-butyl 4-isoquinolin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;4-isoquinolin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Nametert-butyl 2-amino-4-isoquinolin-4-ylbenzoate;tert-butyl 4-isoquinolin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;4-isoquinolin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoic acid
PubChem CID161272242
Molecular FormulaC80H66N8O8
Molecular Weight1267.46 g/mol
Exact Mass1266.50
IUPAC Nametert-butyl 2-amino-4-isoquinolin-4-ylbenzoate;tert-butyl 4-isoquinolin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;4-isoquinolin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoic acid
SMILESCC(C)(C)OC(=O)c1ccc(-c2cncc3ccccc23)cc1N.CC(C)(C)OC(=O)c1ccc(-c2cncc3ccccc23)cc1NC(=O)c1cncc(-c2ccccc2)c1.O=C(Nc1cc(-c2cncc3ccccc23)ccc1C(=O)O)c1cncc(-c2ccccc2)c1
InChIInChI=1S/C32H27N3O3.C28H19N3O3.C20H20N2O2/c1-32(2,3)38-31(37)27-14-13-22(28-20-34-17-23-11-7-8-12-26(23)28)16-29(27)35-30(36)25-15-24(18-33-19-25)21-9-5-4-6-10-21;32-27(22-12-21(15-29-16-22)18-6-2-1-3-7-18)31-26-13-19(10-11-24(26)28(33)34)25-17-30-14-20-8-4-5-9-23(20)25;1-20(2,3)24-19(23)16-9-8-13(10-18(16)21)17-12-22-11-14-6-4-5-7-15(14)17/h4-20H,1-3H3,(H,35,36);1-17H,(H,31,32)(H,33,34);4-12H,21H2,1-3H3
InChIKeyVDYYBKKUCWCDMP-UHFFFAOYSA-N
XLogP17.52
TPSA238.57 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001267.46
LogP ≤ 517.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze tert-butyl 2-amino-4-isoquinolin-4-ylbenzoate;tert-butyl 4-isoquinolin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;4-isoquinolin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]-2-(quinoline-6-carbonylamino)benzoate
CID 71624546
Tris(4-pyridin-4-ylpyridine);hexakis(2-[3-(trifluoromethyl)anilino]benzoic acid)
CID 139044817
Tert-butyl 2-(4-fluoroanilino)-4-(isoquinolin-4-yl)benzoate
CID 68958084
5-amino-2-fluorobenzonitrile;(3R,4R)-N-(3-cyano-4-fluorophenyl)-1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide;4H-isochromene-1,3-dione;(3R,4R)-1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid;1-pyridin-3-yl-N-(2,2,2-trifluoroethyl)methanimine
CID 158012558
Ethyl 4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxylate;4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxylic acid;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-[1,3]oxazino[5,4-c]quinoline-2,4-dione
CID 159770956
2-[13-(2-Carboxyphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoic acid;tetrakis(pyridine)
CID 139194492
Dicopper;tetrakis(2-(2,3-dimethylanilino)benzoate);tetrakis(3-methylpyridine);dihydrate
CID 139202728
4-(Isoquinolin-4-yl)-2-(5-phenylpyridine-3-carboxamido)benzoic acid
CID 58508434
4-(2-Methylphenyl)-2-[(5-phenylpyridine-3-carbonyl)amino]benzoic acid
CID 58508447
Tert-butyl 4-phenyl-2-[(5-pyridin-3-ylpyridine-3-carbonyl)amino]benzoate
CID 58508628
Tert-butyl 4-(2-methylphenyl)-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate
CID 58508641
Tert-butyl 4-phenyl-2-(5-phenylpyridine-3-carboxamido)benzoate
CID 58508645

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-4-isoquinolin-4-ylbenzoate;tert-butyl 4-isoquinolin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;4-isoquinolin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoic acid?
The IUPAC name of tert-butyl 2-amino-4-isoquinolin-4-ylbenzoate;tert-butyl 4-isoquinolin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;4-isoquinolin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoic acid (CID 161272242) is tert-butyl 2-amino-4-isoquinolin-4-ylbenzoate;tert-butyl 4-isoquinolin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;4-isoquinolin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for tert-butyl 2-amino-4-isoquinolin-4-ylbenzoate;tert-butyl 4-isoquinolin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;4-isoquinolin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoic acid?
The canonical SMILES for tert-butyl 2-amino-4-isoquinolin-4-ylbenzoate;tert-butyl 4-isoquinolin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;4-isoquinolin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoic acid is CC(C)(C)OC(=O)c1ccc(-c2cncc3ccccc23)cc1N.CC(C)(C)OC(=O)c1ccc(-c2cncc3ccccc23)cc1NC(=O)c1cncc(-c2ccccc2)c1.O=C(Nc1cc(-c2cncc3ccccc23)ccc1C(=O)O)c1cncc(-c2ccccc2)c1.
What is the InChIKey of tert-butyl 2-amino-4-isoquinolin-4-ylbenzoate;tert-butyl 4-isoquinolin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;4-isoquinolin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoic acid?
The InChIKey is VDYYBKKUCWCDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N3O3.C28H19N3O3.C20H20N2O2/c1-32(2,3)38-31(37)27-14-13-22(28-20-34-17-23-11-7-8-12-26(23)28)16-29(27)35-30(36)25-15-24(18-33-19-25)21-9-5-4-6-10-21;32-27(22-12-21(15-29-16-22)18-6-2-1-3-7-18)31-26-13-19(10-11-24(26)28(33)34)25-17-30-14-20-8-4-5-9-23(20)25;1-20(2,3)24-19(23)16-9-8-13(10-18(16)21)17-12-22-11-14-6-4-5-7-15(14)17/h4-20H,1-3H3,(H,35,36);1-17H,(H,31,32)(H,33,34);4-12H,21H2,1-3H3.
What are the key properties of tert-butyl 2-amino-4-isoquinolin-4-ylbenzoate;tert-butyl 4-isoquinolin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;4-isoquinolin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoic acid?
tert-butyl 2-amino-4-isoquinolin-4-ylbenzoate;tert-butyl 4-isoquinolin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;4-isoquinolin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoic acid has a molecular weight of 1267.46 g/mol, XLogP of 17.52, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-4-isoquinolin-4-ylbenzoate;tert-butyl 4-isoquinolin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate;4-isoquinolin-4-yl-2-[(5-phenylpyridine-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 161272242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).