3-[[2-[(6-amino-2-pyridinyl)methyl]-3-oxo-1H-isoindole-5-carbonyl]amino]propanoic acid;dimethyl 4-(bromomethyl)benzene-1,3-dicarboxylate;methyl 3-[[2-[(6-amino-2-pyridinyl)methyl]-3-oxo-1H-isoindole-5-carbonyl]amino]propanoate;methyl 2-[(6-amino-2-pyridinyl)methyl]-3-oxo-1H-isoindole-5-carboxylate

C64H64BrN11O15 — CID 159338160

IUPAC3-[[2-[(6-amino-2-pyridinyl)methyl]-3-oxo-1H-isoindole-5-carbonyl]amino]propanoic acid;dimethyl 4-(bromomethyl)benzene-1,3-dicarboxylate;methyl 3-[[2-[(6-amino-2-pyridinyl)methyl]-3-oxo-1H-isoindole-5-carbonyl]amino]propanoate;methyl 2-[(6-amino-2-pyridinyl)methyl]-3-oxo-1H-isoindole-5-carboxylate
SMILESCOC(=O)CCNC(=O)c1ccc2c(c1)C(=O)N(Cc1cccc(N)n1)C2.COC(=O)c1ccc(CBr)c(C(=O)OC)c1.COC(=O)c1ccc2c(c1)C(=O)N(Cc1cccc(N)n1)C2.Nc1cccc(CN2Cc3ccc(C(=O)NCCC(=O)O)cc3C2=O)n1
InChIInChI=1S/C19H20N4O4.C18H18N4O4.C16H15N3O3.C11H11BrO4/c1-27-17(24)7-8-21-18(25)12-5-6-13-10-23(19(26)15(13)9-12)11-14-3-2-4-16(20)22-14;19-15-3-1-2-13(21-15)10-22-9-12-5-4-11(8-14(12)18(22)26)17(25)20-7-6-16(23)24;1-22-16(21)10-5-6-11-8-19(15(20)13(11)7-10)9-12-3-2-4-14(17)18-12;1-15-10(13)7-3-4-8(6-12)9(5-7)11(14)16-2/h2-6,9H,7-8,10-11H2,1H3,(H2,20,22)(H,21,25);1-5,8H,6-7,9-10H2,(H2,19,21)(H,20,25)(H,23,24);2-7H,8-9H2,1H3,(H2,17,18);3-5H,6H2,1-2H3
InChIKeyLFUPYCQMYPPXFE-UHFFFAOYSA-N
MW1307.18 g/mol
LogP5.90
Rot. Bonds18

About 3-[[2-[(6-amino-2-pyridinyl)methyl]-3-oxo-1H-isoindole-5-carbonyl]amino]propanoic acid;dimethyl 4-(bromomethyl)benzene-1,3-dicarboxylate;methyl 3-[[2-[(6-amino-2-pyridinyl)methyl]-3-oxo-1H-isoindole-5-carbonyl]amino]propanoate;methyl 2-[(6-amino-2-pyridinyl)methyl]-3-oxo-1H-isoindole-5-carboxylate

3-[[2-[(6-amino-2-pyridinyl)methyl]-3-oxo-1H-isoindole-5-carbonyl]amino]propanoic acid;dimethyl 4-(bromomethyl)benzene-1,3-dicarboxylate;methyl 3-[[2-[(6-amino-2-pyridinyl)methyl]-3-oxo-1H-isoindole-5-carbonyl]amino]propanoate;methyl 2-[(6-amino-2-pyridinyl)methyl]-3-oxo-1H-isoindole-5-carboxylate (PubChem CID 159338160) has the molecular formula C64H64BrN11O15 and a molecular weight of 1307.18 g/mol. Its IUPAC name is 3-[[2-[(6-amino-2-pyridinyl)methyl]-3-oxo-1H-isoindole-5-carbonyl]amino]propanoic acid;dimethyl 4-(bromomethyl)benzene-1,3-dicarboxylate;methyl 3-[[2-[(6-amino-2-pyridinyl)methyl]-3-oxo-1H-isoindole-5-carbonyl]amino]propanoate;methyl 2-[(6-amino-2-pyridinyl)methyl]-3-oxo-1H-isoindole-5-carboxylate.

Molecular Properties

Compound Name3-[[2-[(6-amino-2-pyridinyl)methyl]-3-oxo-1H-isoindole-5-carbonyl]amino]propanoic acid;dimethyl 4-(bromomethyl)benzene-1,3-dicarboxylate;methyl 3-[[2-[(6-amino-2-pyridinyl)methyl]-3-oxo-1H-isoindole-5-carbonyl]amino]propanoate;methyl 2-[(6-amino-2-pyridinyl)methyl]-3-oxo-1H-isoindole-5-carboxylate
PubChem CID159338160
Molecular FormulaC64H64BrN11O15
Molecular Weight1307.18 g/mol
Exact Mass1305.38
IUPAC Name3-[[2-[(6-amino-2-pyridinyl)methyl]-3-oxo-1H-isoindole-5-carbonyl]amino]propanoic acid;dimethyl 4-(bromomethyl)benzene-1,3-dicarboxylate;methyl 3-[[2-[(6-amino-2-pyridinyl)methyl]-3-oxo-1H-isoindole-5-carbonyl]amino]propanoate;methyl 2-[(6-amino-2-pyridinyl)methyl]-3-oxo-1H-isoindole-5-carboxylate
SMILESCOC(=O)CCNC(=O)c1ccc2c(c1)C(=O)N(Cc1cccc(N)n1)C2.COC(=O)c1ccc(CBr)c(C(=O)OC)c1.COC(=O)c1ccc2c(c1)C(=O)N(Cc1cccc(N)n1)C2.Nc1cccc(CN2Cc3ccc(C(=O)NCCC(=O)O)cc3C2=O)n1
InChIInChI=1S/C19H20N4O4.C18H18N4O4.C16H15N3O3.C11H11BrO4/c1-27-17(24)7-8-21-18(25)12-5-6-13-10-23(19(26)15(13)9-12)11-14-3-2-4-16(20)22-14;19-15-3-1-2-13(21-15)10-22-9-12-5-4-11(8-14(12)18(22)26)17(25)20-7-6-16(23)24;1-22-16(21)10-5-6-11-8-19(15(20)13(11)7-10)9-12-3-2-4-14(17)18-12;1-15-10(13)7-3-4-8(6-12)9(5-7)11(14)16-2/h2-6,9H,7-8,10-11H2,1H3,(H2,20,22)(H,21,25);1-5,8H,6-7,9-10H2,(H2,19,21)(H,20,25)(H,23,24);2-7H,8-9H2,1H3,(H2,17,18);3-5H,6H2,1-2H3
InChIKeyLFUPYCQMYPPXFE-UHFFFAOYSA-N
XLogP5.90
TPSA378.36 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001307.18
LogP ≤ 55.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-[[2-[(6-amino-2-pyridinyl)methyl]-3-oxo-1H-isoindole-5-carbonyl]amino]propanoic acid;dimethyl 4-(bromomethyl)benzene-1,3-dicarboxylate;methyl 3-[[2-[(6-amino-2-pyridinyl)methyl]-3-oxo-1H-isoindole-5-carbonyl]amino]propanoate;methyl 2-[(6-amino-2-pyridinyl)methyl]-3-oxo-1H-isoindole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-5-carboxylate
CID 58243740
N-[(6-amino-2-pyridinyl)methyl]-2-ethyl-1-oxo-3,4-dihydroisoquinoline-6-carboxamide
CID 59972732
tert-butyl 2-[2-[[3-(2-methyltetrazol-5-yl)benzoyl]amino]ethyl]-3-oxo-1H-isoindole-5-carboxylate
CID 170959558
methyl 3-[(3-amino-4-methylbenzoyl)amino]propanoate
CID 43665854
methyl 3-[(3-carbamoylbenzoyl)amino]propanoate
CID 47159745
3-(2,3-dihydro-1H-indene-5-carbonylamino)propanoic acid
CID 18071901
methyl 3-[(4-amino-3-fluorobenzoyl)amino]propanoate
CID 55103215
2-benzyl-3-oxo-1H-isoindole-5-carboxylic acid
CID 67265769
methyl 3-[(4-amino-3-methoxybenzoyl)amino]propanoate
CID 104782478
methyl 2-[[1-oxo-2-(pyridin-2-ylmethyl)-3,4-dihydroisoquinolin-7-yl]oxymethyl]benzoate
CID 54551617
3-[(9,10-dioxoanthracene-2-carbonyl)amino]propanoic acid
CID 72725647
2-[2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindol-5-yl]acetic acid
CID 174188826

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(6-amino-2-pyridinyl)methyl]-3-oxo-1H-isoindole-5-carbonyl]amino]propanoic acid;dimethyl 4-(bromomethyl)benzene-1,3-dicarboxylate;methyl 3-[[2-[(6-amino-2-pyridinyl)methyl]-3-oxo-1H-isoindole-5-carbonyl]amino]propanoate;methyl 2-[(6-amino-2-pyridinyl)methyl]-3-oxo-1H-isoindole-5-carboxylate?
The IUPAC name of 3-[[2-[(6-amino-2-pyridinyl)methyl]-3-oxo-1H-isoindole-5-carbonyl]amino]propanoic acid;dimethyl 4-(bromomethyl)benzene-1,3-dicarboxylate;methyl 3-[[2-[(6-amino-2-pyridinyl)methyl]-3-oxo-1H-isoindole-5-carbonyl]amino]propanoate;methyl 2-[(6-amino-2-pyridinyl)methyl]-3-oxo-1H-isoindole-5-carboxylate (CID 159338160) is 3-[[2-[(6-amino-2-pyridinyl)methyl]-3-oxo-1H-isoindole-5-carbonyl]amino]propanoic acid;dimethyl 4-(bromomethyl)benzene-1,3-dicarboxylate;methyl 3-[[2-[(6-amino-2-pyridinyl)methyl]-3-oxo-1H-isoindole-5-carbonyl]amino]propanoate;methyl 2-[(6-amino-2-pyridinyl)methyl]-3-oxo-1H-isoindole-5-carboxylate.
What is the SMILES notation for 3-[[2-[(6-amino-2-pyridinyl)methyl]-3-oxo-1H-isoindole-5-carbonyl]amino]propanoic acid;dimethyl 4-(bromomethyl)benzene-1,3-dicarboxylate;methyl 3-[[2-[(6-amino-2-pyridinyl)methyl]-3-oxo-1H-isoindole-5-carbonyl]amino]propanoate;methyl 2-[(6-amino-2-pyridinyl)methyl]-3-oxo-1H-isoindole-5-carboxylate?
The canonical SMILES for 3-[[2-[(6-amino-2-pyridinyl)methyl]-3-oxo-1H-isoindole-5-carbonyl]amino]propanoic acid;dimethyl 4-(bromomethyl)benzene-1,3-dicarboxylate;methyl 3-[[2-[(6-amino-2-pyridinyl)methyl]-3-oxo-1H-isoindole-5-carbonyl]amino]propanoate;methyl 2-[(6-amino-2-pyridinyl)methyl]-3-oxo-1H-isoindole-5-carboxylate is COC(=O)CCNC(=O)c1ccc2c(c1)C(=O)N(Cc1cccc(N)n1)C2.COC(=O)c1ccc(CBr)c(C(=O)OC)c1.COC(=O)c1ccc2c(c1)C(=O)N(Cc1cccc(N)n1)C2.Nc1cccc(CN2Cc3ccc(C(=O)NCCC(=O)O)cc3C2=O)n1.
What is the InChIKey of 3-[[2-[(6-amino-2-pyridinyl)methyl]-3-oxo-1H-isoindole-5-carbonyl]amino]propanoic acid;dimethyl 4-(bromomethyl)benzene-1,3-dicarboxylate;methyl 3-[[2-[(6-amino-2-pyridinyl)methyl]-3-oxo-1H-isoindole-5-carbonyl]amino]propanoate;methyl 2-[(6-amino-2-pyridinyl)methyl]-3-oxo-1H-isoindole-5-carboxylate?
The InChIKey is LFUPYCQMYPPXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4.C18H18N4O4.C16H15N3O3.C11H11BrO4/c1-27-17(24)7-8-21-18(25)12-5-6-13-10-23(19(26)15(13)9-12)11-14-3-2-4-16(20)22-14;19-15-3-1-2-13(21-15)10-22-9-12-5-4-11(8-14(12)18(22)26)17(25)20-7-6-16(23)24;1-22-16(21)10-5-6-11-8-19(15(20)13(11)7-10)9-12-3-2-4-14(17)18-12;1-15-10(13)7-3-4-8(6-12)9(5-7)11(14)16-2/h2-6,9H,7-8,10-11H2,1H3,(H2,20,22)(H,21,25);1-5,8H,6-7,9-10H2,(H2,19,21)(H,20,25)(H,23,24);2-7H,8-9H2,1H3,(H2,17,18);3-5H,6H2,1-2H3.
What are the key properties of 3-[[2-[(6-amino-2-pyridinyl)methyl]-3-oxo-1H-isoindole-5-carbonyl]amino]propanoic acid;dimethyl 4-(bromomethyl)benzene-1,3-dicarboxylate;methyl 3-[[2-[(6-amino-2-pyridinyl)methyl]-3-oxo-1H-isoindole-5-carbonyl]amino]propanoate;methyl 2-[(6-amino-2-pyridinyl)methyl]-3-oxo-1H-isoindole-5-carboxylate?
3-[[2-[(6-amino-2-pyridinyl)methyl]-3-oxo-1H-isoindole-5-carbonyl]amino]propanoic acid;dimethyl 4-(bromomethyl)benzene-1,3-dicarboxylate;methyl 3-[[2-[(6-amino-2-pyridinyl)methyl]-3-oxo-1H-isoindole-5-carbonyl]amino]propanoate;methyl 2-[(6-amino-2-pyridinyl)methyl]-3-oxo-1H-isoindole-5-carboxylate has a molecular weight of 1307.18 g/mol, XLogP of 5.90, 18 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(6-amino-2-pyridinyl)methyl]-3-oxo-1H-isoindole-5-carbonyl]amino]propanoic acid;dimethyl 4-(bromomethyl)benzene-1,3-dicarboxylate;methyl 3-[[2-[(6-amino-2-pyridinyl)methyl]-3-oxo-1H-isoindole-5-carbonyl]amino]propanoate;methyl 2-[(6-amino-2-pyridinyl)methyl]-3-oxo-1H-isoindole-5-carboxylate is sourced from PubChem (CID 159338160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).