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;3-oxo-2,4-dihydro-1H-isoquinoline-7-carboxylic acid

C74H74N8O22 — CID 159913025

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;3-oxo-2,4-dihydro-1H-isoquinoline-7-carboxylic acid
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.O=C1Cc2ccc(C(=O)O)cc2CN1
InChIInChI=1S/C19H15NO6.C11H11NO3.C10H9NO3.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;12-9-4-6-1-2-7(10(13)14)3-8(6)5-11-9;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);1-3H,4-5H2,(H,11,12)(H,13,14);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)
InChIKeyNXKNMJHQEKWKGU-UHFFFAOYSA-N
MW1427.44 g/mol
LogP6.11
Rot. Bonds15

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;3-oxo-2,4-dihydro-1H-isoquinoline-7-carboxylic acid

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;3-oxo-2,4-dihydro-1H-isoquinoline-7-carboxylic acid (PubChem CID 159913025) has the molecular formula C74H74N8O22 and a molecular weight of 1427.44 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;3-oxo-2,4-dihydro-1H-isoquinoline-7-carboxylic acid.

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;3-oxo-2,4-dihydro-1H-isoquinoline-7-carboxylic acid
PubChem CID159913025
Molecular FormulaC74H74N8O22
Molecular Weight1427.44 g/mol
Exact Mass1426.49
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;3-oxo-2,4-dihydro-1H-isoquinoline-7-carboxylic acid
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.O=C1Cc2ccc(C(=O)O)cc2CN1
InChIInChI=1S/C19H15NO6.C11H11NO3.C10H9NO3.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;12-9-4-6-1-2-7(10(13)14)3-8(6)5-11-9;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);1-3H,4-5H2,(H,11,12)(H,13,14);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)
InChIKeyNXKNMJHQEKWKGU-UHFFFAOYSA-N
XLogP6.11
TPSA517.38 Ų
H-Bond Donors12
H-Bond Acceptors22
Rotatable Bonds15
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001427.44
LogP ≤ 56.11
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1022

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;3-oxo-2,4-dihydro-1H-isoquinoline-7-carboxylic acid 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;3-oxo-2,4-dihydro-1H-isoquinoline-7-carboxylic acid?
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;3-oxo-2,4-dihydro-1H-isoquinoline-7-carboxylic acid (CID 159913025) 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;3-oxo-2,4-dihydro-1H-isoquinoline-7-carboxylic acid.
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;3-oxo-2,4-dihydro-1H-isoquinoline-7-carboxylic acid?
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;3-oxo-2,4-dihydro-1H-isoquinoline-7-carboxylic acid 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.O=C1Cc2ccc(C(=O)O)cc2CN1.
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;3-oxo-2,4-dihydro-1H-isoquinoline-7-carboxylic acid?
The InChIKey is NXKNMJHQEKWKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO6.C11H11NO3.C10H9NO3.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;12-9-4-6-1-2-7(10(13)14)3-8(6)5-11-9;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);1-3H,4-5H2,(H,11,12)(H,13,14);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;3-oxo-2,4-dihydro-1H-isoquinoline-7-carboxylic acid?
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;3-oxo-2,4-dihydro-1H-isoquinoline-7-carboxylic acid has a molecular weight of 1427.44 g/mol, XLogP of 6.11, 15 rotatable bonds, 12 hydrogen bond donors, and 22 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;3-oxo-2,4-dihydro-1H-isoquinoline-7-carboxylic acid is sourced from PubChem (CID 159913025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).