4-amino-3-(aminomethyl)benzoic acid;4-aminobenzoic acid;3-[(1,3-dioxoisoindol-2-yl)methyl]-4-(2-methoxy-2-oxoethyl)benzoic acid;4-(2-methoxy-2-oxoethyl)benzoic acid;methyl 4-amino-3-(aminomethyl)benzoate;methyl 3-oxo-2,4-dihydro-1H-isoquinoline-7-carboxylate

C64H65N7O19 — CID 158822340

IUPAC4-amino-3-(aminomethyl)benzoic acid;4-aminobenzoic acid;3-[(1,3-dioxoisoindol-2-yl)methyl]-4-(2-methoxy-2-oxoethyl)benzoic acid;4-(2-methoxy-2-oxoethyl)benzoic acid;methyl 4-amino-3-(aminomethyl)benzoate;methyl 3-oxo-2,4-dihydro-1H-isoquinoline-7-carboxylate
SMILESCOC(=O)Cc1ccc(C(=O)O)cc1.COC(=O)Cc1ccc(C(=O)O)cc1CN1C(=O)c2ccccc2C1=O.COC(=O)c1ccc(N)c(CN)c1.COC(=O)c1ccc2c(c1)CNC(=O)C2.NCc1cc(C(=O)O)ccc1N.Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H15NO6.C11H11NO3.C10H10O4.C9H12N2O2.C8H10N2O2.C7H7NO2/c1-26-16(21)9-11-6-7-12(19(24)25)8-13(11)10-20-17(22)14-4-2-3-5-15(14)18(20)23;1-15-11(14)8-3-2-7-5-10(13)12-6-9(7)4-8;1-14-9(11)6-7-2-4-8(5-3-7)10(12)13;1-13-9(12)6-2-3-8(11)7(4-6)5-10;9-4-6-3-5(8(11)12)1-2-7(6)10;8-6-3-1-5(2-4-6)7(9)10/h2-8H,9-10H2,1H3,(H,24,25);2-4H,5-6H2,1H3,(H,12,13);2-5H,6H2,1H3,(H,12,13);2-4H,5,10-11H2,1H3;1-3H,4,9-10H2,(H,11,12);1-4H,8H2,(H,9,10)
InChIKeyIWAKSEMAIKHFGA-UHFFFAOYSA-N
MW1236.25 g/mol
LogP5.55
Rot. Bonds14

About 4-amino-3-(aminomethyl)benzoic acid;4-aminobenzoic acid;3-[(1,3-dioxoisoindol-2-yl)methyl]-4-(2-methoxy-2-oxoethyl)benzoic acid;4-(2-methoxy-2-oxoethyl)benzoic acid;methyl 4-amino-3-(aminomethyl)benzoate;methyl 3-oxo-2,4-dihydro-1H-isoquinoline-7-carboxylate

4-amino-3-(aminomethyl)benzoic acid;4-aminobenzoic acid;3-[(1,3-dioxoisoindol-2-yl)methyl]-4-(2-methoxy-2-oxoethyl)benzoic acid;4-(2-methoxy-2-oxoethyl)benzoic acid;methyl 4-amino-3-(aminomethyl)benzoate;methyl 3-oxo-2,4-dihydro-1H-isoquinoline-7-carboxylate (PubChem CID 158822340) has the molecular formula C64H65N7O19 and a molecular weight of 1236.25 g/mol. Its IUPAC name is 4-amino-3-(aminomethyl)benzoic acid;4-aminobenzoic acid;3-[(1,3-dioxoisoindol-2-yl)methyl]-4-(2-methoxy-2-oxoethyl)benzoic acid;4-(2-methoxy-2-oxoethyl)benzoic acid;methyl 4-amino-3-(aminomethyl)benzoate;methyl 3-oxo-2,4-dihydro-1H-isoquinoline-7-carboxylate.

Molecular Properties

Compound Name4-amino-3-(aminomethyl)benzoic acid;4-aminobenzoic acid;3-[(1,3-dioxoisoindol-2-yl)methyl]-4-(2-methoxy-2-oxoethyl)benzoic acid;4-(2-methoxy-2-oxoethyl)benzoic acid;methyl 4-amino-3-(aminomethyl)benzoate;methyl 3-oxo-2,4-dihydro-1H-isoquinoline-7-carboxylate
PubChem CID158822340
Molecular FormulaC64H65N7O19
Molecular Weight1236.25 g/mol
Exact Mass1235.43
IUPAC Name4-amino-3-(aminomethyl)benzoic acid;4-aminobenzoic acid;3-[(1,3-dioxoisoindol-2-yl)methyl]-4-(2-methoxy-2-oxoethyl)benzoic acid;4-(2-methoxy-2-oxoethyl)benzoic acid;methyl 4-amino-3-(aminomethyl)benzoate;methyl 3-oxo-2,4-dihydro-1H-isoquinoline-7-carboxylate
SMILESCOC(=O)Cc1ccc(C(=O)O)cc1.COC(=O)Cc1ccc(C(=O)O)cc1CN1C(=O)c2ccccc2C1=O.COC(=O)c1ccc(N)c(CN)c1.COC(=O)c1ccc2c(c1)CNC(=O)C2.NCc1cc(C(=O)O)ccc1N.Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H15NO6.C11H11NO3.C10H10O4.C9H12N2O2.C8H10N2O2.C7H7NO2/c1-26-16(21)9-11-6-7-12(19(24)25)8-13(11)10-20-17(22)14-4-2-3-5-15(14)18(20)23;1-15-11(14)8-3-2-7-5-10(13)12-6-9(7)4-8;1-14-9(11)6-7-2-4-8(5-3-7)10(12)13;1-13-9(12)6-2-3-8(11)7(4-6)5-10;9-4-6-3-5(8(11)12)1-2-7(6)10;8-6-3-1-5(2-4-6)7(9)10/h2-8H,9-10H2,1H3,(H,24,25);2-4H,5-6H2,1H3,(H,12,13);2-5H,6H2,1H3,(H,12,13);2-4H,5,10-11H2,1H3;1-3H,4,9-10H2,(H,11,12);1-4H,8H2,(H,9,10)
InChIKeyIWAKSEMAIKHFGA-UHFFFAOYSA-N
XLogP5.55
TPSA450.98 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001236.25
LogP ≤ 55.55
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 4-amino-3-(aminomethyl)benzoic acid;4-aminobenzoic acid;3-[(1,3-dioxoisoindol-2-yl)methyl]-4-(2-methoxy-2-oxoethyl)benzoic acid;4-(2-methoxy-2-oxoethyl)benzoic acid;methyl 4-amino-3-(aminomethyl)benzoate;methyl 3-oxo-2,4-dihydro-1H-isoquinoline-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(aminomethyl)benzoic acid;4-aminobenzoic acid;3-[(1,3-dioxoisoindol-2-yl)methyl]-4-(2-methoxy-2-oxoethyl)benzoic acid;4-(2-methoxy-2-oxoethyl)benzoic acid;methyl 4-amino-3-(aminomethyl)benzoate;methyl 3-oxo-2,4-dihydro-1H-isoquinoline-7-carboxylate?
The IUPAC name of 4-amino-3-(aminomethyl)benzoic acid;4-aminobenzoic acid;3-[(1,3-dioxoisoindol-2-yl)methyl]-4-(2-methoxy-2-oxoethyl)benzoic acid;4-(2-methoxy-2-oxoethyl)benzoic acid;methyl 4-amino-3-(aminomethyl)benzoate;methyl 3-oxo-2,4-dihydro-1H-isoquinoline-7-carboxylate (CID 158822340) is 4-amino-3-(aminomethyl)benzoic acid;4-aminobenzoic acid;3-[(1,3-dioxoisoindol-2-yl)methyl]-4-(2-methoxy-2-oxoethyl)benzoic acid;4-(2-methoxy-2-oxoethyl)benzoic acid;methyl 4-amino-3-(aminomethyl)benzoate;methyl 3-oxo-2,4-dihydro-1H-isoquinoline-7-carboxylate.
What is the SMILES notation for 4-amino-3-(aminomethyl)benzoic acid;4-aminobenzoic acid;3-[(1,3-dioxoisoindol-2-yl)methyl]-4-(2-methoxy-2-oxoethyl)benzoic acid;4-(2-methoxy-2-oxoethyl)benzoic acid;methyl 4-amino-3-(aminomethyl)benzoate;methyl 3-oxo-2,4-dihydro-1H-isoquinoline-7-carboxylate?
The canonical SMILES for 4-amino-3-(aminomethyl)benzoic acid;4-aminobenzoic acid;3-[(1,3-dioxoisoindol-2-yl)methyl]-4-(2-methoxy-2-oxoethyl)benzoic acid;4-(2-methoxy-2-oxoethyl)benzoic acid;methyl 4-amino-3-(aminomethyl)benzoate;methyl 3-oxo-2,4-dihydro-1H-isoquinoline-7-carboxylate is COC(=O)Cc1ccc(C(=O)O)cc1.COC(=O)Cc1ccc(C(=O)O)cc1CN1C(=O)c2ccccc2C1=O.COC(=O)c1ccc(N)c(CN)c1.COC(=O)c1ccc2c(c1)CNC(=O)C2.NCc1cc(C(=O)O)ccc1N.Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-amino-3-(aminomethyl)benzoic acid;4-aminobenzoic acid;3-[(1,3-dioxoisoindol-2-yl)methyl]-4-(2-methoxy-2-oxoethyl)benzoic acid;4-(2-methoxy-2-oxoethyl)benzoic acid;methyl 4-amino-3-(aminomethyl)benzoate;methyl 3-oxo-2,4-dihydro-1H-isoquinoline-7-carboxylate?
The InChIKey is IWAKSEMAIKHFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO6.C11H11NO3.C10H10O4.C9H12N2O2.C8H10N2O2.C7H7NO2/c1-26-16(21)9-11-6-7-12(19(24)25)8-13(11)10-20-17(22)14-4-2-3-5-15(14)18(20)23;1-15-11(14)8-3-2-7-5-10(13)12-6-9(7)4-8;1-14-9(11)6-7-2-4-8(5-3-7)10(12)13;1-13-9(12)6-2-3-8(11)7(4-6)5-10;9-4-6-3-5(8(11)12)1-2-7(6)10;8-6-3-1-5(2-4-6)7(9)10/h2-8H,9-10H2,1H3,(H,24,25);2-4H,5-6H2,1H3,(H,12,13);2-5H,6H2,1H3,(H,12,13);2-4H,5,10-11H2,1H3;1-3H,4,9-10H2,(H,11,12);1-4H,8H2,(H,9,10).
What are the key properties of 4-amino-3-(aminomethyl)benzoic acid;4-aminobenzoic acid;3-[(1,3-dioxoisoindol-2-yl)methyl]-4-(2-methoxy-2-oxoethyl)benzoic acid;4-(2-methoxy-2-oxoethyl)benzoic acid;methyl 4-amino-3-(aminomethyl)benzoate;methyl 3-oxo-2,4-dihydro-1H-isoquinoline-7-carboxylate?
4-amino-3-(aminomethyl)benzoic acid;4-aminobenzoic acid;3-[(1,3-dioxoisoindol-2-yl)methyl]-4-(2-methoxy-2-oxoethyl)benzoic acid;4-(2-methoxy-2-oxoethyl)benzoic acid;methyl 4-amino-3-(aminomethyl)benzoate;methyl 3-oxo-2,4-dihydro-1H-isoquinoline-7-carboxylate has a molecular weight of 1236.25 g/mol, XLogP of 5.55, 14 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(aminomethyl)benzoic acid;4-aminobenzoic acid;3-[(1,3-dioxoisoindol-2-yl)methyl]-4-(2-methoxy-2-oxoethyl)benzoic acid;4-(2-methoxy-2-oxoethyl)benzoic acid;methyl 4-amino-3-(aminomethyl)benzoate;methyl 3-oxo-2,4-dihydro-1H-isoquinoline-7-carboxylate is sourced from PubChem (CID 158822340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).