2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;2-[6-[(E)-2-(4-carbamimidoylphenyl)ethenyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;2-[6-[(4-carbamimidoylphenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;2-[6-[[4-[(diaminomethylideneamino)methyl]phenyl]methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;6-ethoxy-3-[1-oxo-6-(3-piperidin-4-ylpropoxy)-3,4-dihydroisoquinolin-2-yl]hexanoic acid;2-[6-(3-piperidin-4-ylpropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid

C122H148N18O21 — CID 158543629

About 2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;2-[6-[(E)-2-(4-carbamimidoylphenyl)ethenyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;2-[6-[(4-carbamimidoylphenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;2-[6-[[4-[(diaminomethylideneamino)methyl]phenyl]methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;6-ethoxy-3-[1-oxo-6-(3-piperidin-4-ylpropoxy)-3,4-dihydroisoquinolin-2-yl]hexanoic acid;2-[6-(3-piperidin-4-ylpropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid

2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;2-[6-[(E)-2-(4-carbamimidoylphenyl)ethenyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;2-[6-[(4-carbamimidoylphenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;2-[6-[[4-[(diaminomethylideneamino)methyl]phenyl]methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;6-ethoxy-3-[1-oxo-6-(3-piperidin-4-ylpropoxy)-3,4-dihydroisoquinolin-2-yl]hexanoic acid;2-[6-(3-piperidin-4-ylpropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid (PubChem CID 158543629) has the molecular formula C122H148N18O21 and a molecular weight of 2202.63 g/mol. Its IUPAC name is 2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;2-[6-[(E)-2-(4-carbamimidoylphenyl)ethenyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;2-[6-[(4-carbamimidoylphenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;2-[6-[[4-[(diaminomethylideneamino)methyl]phenyl]methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;6-ethoxy-3-[1-oxo-6-(3-piperidin-4-ylpropoxy)-3,4-dihydroisoquinolin-2-yl]hexanoic acid;2-[6-(3-piperidin-4-ylpropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;2-[6-[(E)-2-(4-carbamimidoylphenyl)ethenyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;2-[6-[(4-carbamimidoylphenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;2-[6-[[4-[(diaminomethylideneamino)methyl]phenyl]methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;6-ethoxy-3-[1-oxo-6-(3-piperidin-4-ylpropoxy)-3,4-dihydroisoquinolin-2-yl]hexanoic acid;2-[6-(3-piperidin-4-ylpropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
• PubChem CID: 158543629
• Molecular Formula: C122H148N18O21
• Molecular Weight: 2202.63 g/mol
• Exact Mass: 2201.11
• IUPAC Name: 2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;2-[6-[(E)-2-(4-carbamimidoylphenyl)ethenyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;2-[6-[(4-carbamimidoylphenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;2-[6-[[4-[(diaminomethylideneamino)methyl]phenyl]methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;6-ethoxy-3-[1-oxo-6-(3-piperidin-4-ylpropoxy)-3,4-dihydroisoquinolin-2-yl]hexanoic acid;2-[6-(3-piperidin-4-ylpropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
• SMILES: CCOCCCC(CC(=O)O)N1CCc2cc(OCCCC3CCNCC3)ccc2C1=O.NC(N)=NCc1ccc(COc2ccc3c(c2)CCN(CC(=O)O)C3=O)cc1.O=C(O)CN1CCc2cc(OCCCC3CCNCC3)ccc2C1.[H]/N=C(\N)c1ccc(/C=C/c2ccc3c(c2)CCN(CC(=O)O)C3=O)cc1.[H]/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)CCN(CC(=O)O)C3)cc1.[H]/N=C(\N)c1ccc(COc2ccc3c(c2)CCN(CC(=O)O)C3)cc1
• InChI: InChI=1S/C25H38N2O5.C20H22N4O4.C20H19N3O3.C19H20N4O3.C19H21N3O3.C19H28N2O3/c1-2-31-15-4-6-21(18-24(28)29)27-14-11-20-17-22(7-8-23(20)25(27)30)32-16-3-5-19-9-12-26-13-10-19;21-20(22)23-10-13-1-3-14(4-2-13)12-28-16-5-6-17-15(9-16)7-8-24(19(17)27)11-18(25)26;21-19(22)15-6-3-13(4-7-15)1-2-14-5-8-17-16(11-14)9-10-23(20(17)26)12-18(24)25;20-18(21)12-1-3-13(4-2-12)19(26)22-16-6-5-15-10-23(11-17(24)25)8-7-14(15)9-16;20-19(21)14-3-1-13(2-4-14)12-25-17-6-5-16-10-22(11-18(23)24)8-7-15(16)9-17;22-19(23)14-21-10-7-16-12-18(4-3-17(16)13-21)24-11-1-2-15-5-8-20-9-6-15/h7-8,17,19,21,26H,2-6,9-16,18H2,1H3,(H,28,29);1-6,9H,7-8,10-12H2,(H,25,26)(H4,21,22,23);1-8,11H,9-10,12H2,(H3,21,22)(H,24,25);1-6,9H,7-8,10-11H2,(H3,20,21)(H,22,26)(H,24,25);1-6,9H,7-8,10-12H2,(H3,20,21)(H,23,24);3-4,12,15,20H,1-2,5-11,13-14H2,(H,22,23)/b;;2-1+
• InChIKey: HOVJQYBXBVURMN-XRQZMNNESA-N
• XLogP: 12.80
• TPSA: 607.77 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 24
• Rotatable Bonds: 43
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2202.63
LogP ≤ 5	12.80
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;2-[6-[(E)-2-(4-carbamimidoylphenyl)ethenyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;2-[6-[(4-carbamimidoylphenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;2-[6-[[4-[(diaminomethylideneamino)methyl]phenyl]methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;6-ethoxy-3-[1-oxo-6-(3-piperidin-4-ylpropoxy)-3,4-dihydroisoquinolin-2-yl]hexanoic acid;2-[6-(3-piperidin-4-ylpropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid?

The IUPAC name of 2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;2-[6-[(E)-2-(4-carbamimidoylphenyl)ethenyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;2-[6-[(4-carbamimidoylphenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;2-[6-[[4-[(diaminomethylideneamino)methyl]phenyl]methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;6-ethoxy-3-[1-oxo-6-(3-piperidin-4-ylpropoxy)-3,4-dihydroisoquinolin-2-yl]hexanoic acid;2-[6-(3-piperidin-4-ylpropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid (CID 158543629) is 2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;2-[6-[(E)-2-(4-carbamimidoylphenyl)ethenyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;2-[6-[(4-carbamimidoylphenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;2-[6-[[4-[(diaminomethylideneamino)methyl]phenyl]methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;6-ethoxy-3-[1-oxo-6-(3-piperidin-4-ylpropoxy)-3,4-dihydroisoquinolin-2-yl]hexanoic acid;2-[6-(3-piperidin-4-ylpropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid.

What is the SMILES notation for 2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;2-[6-[(E)-2-(4-carbamimidoylphenyl)ethenyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;2-[6-[(4-carbamimidoylphenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;2-[6-[[4-[(diaminomethylideneamino)methyl]phenyl]methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;6-ethoxy-3-[1-oxo-6-(3-piperidin-4-ylpropoxy)-3,4-dihydroisoquinolin-2-yl]hexanoic acid;2-[6-(3-piperidin-4-ylpropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid?

The canonical SMILES for 2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;2-[6-[(E)-2-(4-carbamimidoylphenyl)ethenyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;2-[6-[(4-carbamimidoylphenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;2-[6-[[4-[(diaminomethylideneamino)methyl]phenyl]methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;6-ethoxy-3-[1-oxo-6-(3-piperidin-4-ylpropoxy)-3,4-dihydroisoquinolin-2-yl]hexanoic acid;2-[6-(3-piperidin-4-ylpropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid is CCOCCCC(CC(=O)O)N1CCc2cc(OCCCC3CCNCC3)ccc2C1=O.NC(N)=NCc1ccc(COc2ccc3c(c2)CCN(CC(=O)O)C3=O)cc1.O=C(O)CN1CCc2cc(OCCCC3CCNCC3)ccc2C1.[H]/N=C(\N)c1ccc(/C=C/c2ccc3c(c2)CCN(CC(=O)O)C3=O)cc1.[H]/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)CCN(CC(=O)O)C3)cc1.[H]/N=C(\N)c1ccc(COc2ccc3c(c2)CCN(CC(=O)O)C3)cc1.

What is the InChIKey of 2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;2-[6-[(E)-2-(4-carbamimidoylphenyl)ethenyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;2-[6-[(4-carbamimidoylphenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;2-[6-[[4-[(diaminomethylideneamino)methyl]phenyl]methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;6-ethoxy-3-[1-oxo-6-(3-piperidin-4-ylpropoxy)-3,4-dihydroisoquinolin-2-yl]hexanoic acid;2-[6-(3-piperidin-4-ylpropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid?

The InChIKey is HOVJQYBXBVURMN-XRQZMNNESA-N. The full InChI is InChI=1S/C25H38N2O5.C20H22N4O4.C20H19N3O3.C19H20N4O3.C19H21N3O3.C19H28N2O3/c1-2-31-15-4-6-21(18-24(28)29)27-14-11-20-17-22(7-8-23(20)25(27)30)32-16-3-5-19-9-12-26-13-10-19;21-20(22)23-10-13-1-3-14(4-2-13)12-28-16-5-6-17-15(9-16)7-8-24(19(17)27)11-18(25)26;21-19(22)15-6-3-13(4-7-15)1-2-14-5-8-17-16(11-14)9-10-23(20(17)26)12-18(24)25;20-18(21)12-1-3-13(4-2-12)19(26)22-16-6-5-15-10-23(11-17(24)25)8-7-14(15)9-16;20-19(21)14-3-1-13(2-4-14)12-25-17-6-5-16-10-22(11-18(23)24)8-7-15(16)9-17;22-19(23)14-21-10-7-16-12-18(4-3-17(16)13-21)24-11-1-2-15-5-8-20-9-6-15/h7-8,17,19,21,26H,2-6,9-16,18H2,1H3,(H,28,29);1-6,9H,7-8,10-12H2,(H,25,26)(H4,21,22,23);1-8,11H,9-10,12H2,(H3,21,22)(H,24,25);1-6,9H,7-8,10-11H2,(H3,20,21)(H,22,26)(H,24,25);1-6,9H,7-8,10-12H2,(H3,20,21)(H,23,24);3-4,12,15,20H,1-2,5-11,13-14H2,(H,22,23)/b;;2-1+;;;.

What are the key properties of 2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;2-[6-[(E)-2-(4-carbamimidoylphenyl)ethenyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;2-[6-[(4-carbamimidoylphenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;2-[6-[[4-[(diaminomethylideneamino)methyl]phenyl]methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;6-ethoxy-3-[1-oxo-6-(3-piperidin-4-ylpropoxy)-3,4-dihydroisoquinolin-2-yl]hexanoic acid;2-[6-(3-piperidin-4-ylpropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid?

2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;2-[6-[(E)-2-(4-carbamimidoylphenyl)ethenyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;2-[6-[(4-carbamimidoylphenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;2-[6-[[4-[(diaminomethylideneamino)methyl]phenyl]methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;6-ethoxy-3-[1-oxo-6-(3-piperidin-4-ylpropoxy)-3,4-dihydroisoquinolin-2-yl]hexanoic acid;2-[6-(3-piperidin-4-ylpropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid has a molecular weight of 2202.63 g/mol, XLogP of 12.80, 43 rotatable bonds, 17 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;2-[6-[(E)-2-(4-carbamimidoylphenyl)ethenyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;2-[6-[(4-carbamimidoylphenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;2-[6-[[4-[(diaminomethylideneamino)methyl]phenyl]methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;6-ethoxy-3-[1-oxo-6-(3-piperidin-4-ylpropoxy)-3,4-dihydroisoquinolin-2-yl]hexanoic acid;2-[6-(3-piperidin-4-ylpropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid is sourced from PubChem (CID 158543629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).