sodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[1-[3-(aminomethyl)phenyl]-5H-cyclopenta[c]pyridine-3-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[1-[3-(aminomethyl)phenyl]-5H-cyclopenta[c]pyridine-3-carbonyl]amino]phenyl]acetate;ethyl 2-[2-[(1-chloro-5H-cyclopenta[c]pyridine-3-carbonyl)amino]phenyl]acetate;hydroxide;hydrochloride

C76H75BCl2N9NaO12 — CID 167600095

About sodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[1-[3-(aminomethyl)phenyl]-5H-cyclopenta[c]pyridine-3-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[1-[3-(aminomethyl)phenyl]-5H-cyclopenta[c]pyridine-3-carbonyl]amino]phenyl]acetate;ethyl 2-[2-[(1-chloro-5H-cyclopenta[c]pyridine-3-carbonyl)amino]phenyl]acetate;hydroxide;hydrochloride

sodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[1-[3-(aminomethyl)phenyl]-5H-cyclopenta[c]pyridine-3-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[1-[3-(aminomethyl)phenyl]-5H-cyclopenta[c]pyridine-3-carbonyl]amino]phenyl]acetate;ethyl 2-[2-[(1-chloro-5H-cyclopenta[c]pyridine-3-carbonyl)amino]phenyl]acetate;hydroxide;hydrochloride (PubChem CID 167600095) has the molecular formula C76H75BCl2N9NaO12 and a molecular weight of 1411.19 g/mol. Its IUPAC name is sodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[1-[3-(aminomethyl)phenyl]-5H-cyclopenta[c]pyridine-3-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[1-[3-(aminomethyl)phenyl]-5H-cyclopenta[c]pyridine-3-carbonyl]amino]phenyl]acetate;ethyl 2-[2-[(1-chloro-5H-cyclopenta[c]pyridine-3-carbonyl)amino]phenyl]acetate;hydroxide;hydrochloride.

Molecular Properties

• Compound Name: sodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[1-[3-(aminomethyl)phenyl]-5H-cyclopenta[c]pyridine-3-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[1-[3-(aminomethyl)phenyl]-5H-cyclopenta[c]pyridine-3-carbonyl]amino]phenyl]acetate;ethyl 2-[2-[(1-chloro-5H-cyclopenta[c]pyridine-3-carbonyl)amino]phenyl]acetate;hydroxide;hydrochloride
• PubChem CID: 167600095
• Molecular Formula: C76H75BCl2N9NaO12
• Molecular Weight: 1411.19 g/mol
• Exact Mass: 1409.49
• IUPAC Name: sodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[1-[3-(aminomethyl)phenyl]-5H-cyclopenta[c]pyridine-3-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[1-[3-(aminomethyl)phenyl]-5H-cyclopenta[c]pyridine-3-carbonyl]amino]phenyl]acetate;ethyl 2-[2-[(1-chloro-5H-cyclopenta[c]pyridine-3-carbonyl)amino]phenyl]acetate;hydroxide;hydrochloride
• SMILES: CCOC(=O)Cc1ccccc1NC(=O)c1cc2c(c(-c3cccc(CN)c3)n1)C=CC2.CCOC(=O)Cc1ccccc1NC(=O)c1cc2c(c(Cl)n1)C=CC2.Cl.NCc1cccc(-c2nc(C(=O)Nc3ccccc3CC(=O)O)cc3c2C=CC3)c1.NCc1cccc(B(O)O)c1.[Na+].[OH-]
• InChI: InChI=1S/C26H25N3O3.C24H21N3O3.C19H17ClN2O3.C7H10BNO2.ClH.Na.H2O/c1-2-32-24(30)15-19-8-3-4-12-22(19)29-26(31)23-14-18-9-6-11-21(18)25(28-23)20-10-5-7-17(13-20)16-27;25-14-15-5-3-8-18(11-15)23-19-9-4-7-16(19)12-21(26-23)24(30)27-20-10-2-1-6-17(20)13-22(28)29;1-2-25-17(23)11-13-6-3-4-9-15(13)22-19(24)16-10-12-7-5-8-14(12)18(20)21-16;9-5-6-2-1-3-7(4-6)8(10)11;;;/h3-8,10-14H,2,9,15-16,27H2,1H3,(H,29,31);1-6,8-12H,7,13-14,25H2,(H,27,30)(H,28,29);3-6,8-10H,2,7,11H2,1H3,(H,22,24);1-4,10-11H,5,9H2;1H;;1H2/q;;;;;+1;/p-1
• InChIKey: AABDRYDRLRYNJD-UHFFFAOYSA-M
• XLogP: 7.53
• TPSA: 364.39 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1411.19
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[1-[3-(aminomethyl)phenyl]-5H-cyclopenta[c]pyridine-3-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[1-[3-(aminomethyl)phenyl]-5H-cyclopenta[c]pyridine-3-carbonyl]amino]phenyl]acetate;ethyl 2-[2-[(1-chloro-5H-cyclopenta[c]pyridine-3-carbonyl)amino]phenyl]acetate;hydroxide;hydrochloride?

The IUPAC name of sodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[1-[3-(aminomethyl)phenyl]-5H-cyclopenta[c]pyridine-3-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[1-[3-(aminomethyl)phenyl]-5H-cyclopenta[c]pyridine-3-carbonyl]amino]phenyl]acetate;ethyl 2-[2-[(1-chloro-5H-cyclopenta[c]pyridine-3-carbonyl)amino]phenyl]acetate;hydroxide;hydrochloride (CID 167600095) is sodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[1-[3-(aminomethyl)phenyl]-5H-cyclopenta[c]pyridine-3-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[1-[3-(aminomethyl)phenyl]-5H-cyclopenta[c]pyridine-3-carbonyl]amino]phenyl]acetate;ethyl 2-[2-[(1-chloro-5H-cyclopenta[c]pyridine-3-carbonyl)amino]phenyl]acetate;hydroxide;hydrochloride.

What is the SMILES notation for sodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[1-[3-(aminomethyl)phenyl]-5H-cyclopenta[c]pyridine-3-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[1-[3-(aminomethyl)phenyl]-5H-cyclopenta[c]pyridine-3-carbonyl]amino]phenyl]acetate;ethyl 2-[2-[(1-chloro-5H-cyclopenta[c]pyridine-3-carbonyl)amino]phenyl]acetate;hydroxide;hydrochloride?

The canonical SMILES for sodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[1-[3-(aminomethyl)phenyl]-5H-cyclopenta[c]pyridine-3-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[1-[3-(aminomethyl)phenyl]-5H-cyclopenta[c]pyridine-3-carbonyl]amino]phenyl]acetate;ethyl 2-[2-[(1-chloro-5H-cyclopenta[c]pyridine-3-carbonyl)amino]phenyl]acetate;hydroxide;hydrochloride is CCOC(=O)Cc1ccccc1NC(=O)c1cc2c(c(-c3cccc(CN)c3)n1)C=CC2.CCOC(=O)Cc1ccccc1NC(=O)c1cc2c(c(Cl)n1)C=CC2.Cl.NCc1cccc(-c2nc(C(=O)Nc3ccccc3CC(=O)O)cc3c2C=CC3)c1.NCc1cccc(B(O)O)c1.[Na+].[OH-].

What is the InChIKey of sodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[1-[3-(aminomethyl)phenyl]-5H-cyclopenta[c]pyridine-3-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[1-[3-(aminomethyl)phenyl]-5H-cyclopenta[c]pyridine-3-carbonyl]amino]phenyl]acetate;ethyl 2-[2-[(1-chloro-5H-cyclopenta[c]pyridine-3-carbonyl)amino]phenyl]acetate;hydroxide;hydrochloride?

The InChIKey is AABDRYDRLRYNJD-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H25N3O3.C24H21N3O3.C19H17ClN2O3.C7H10BNO2.ClH.Na.H2O/c1-2-32-24(30)15-19-8-3-4-12-22(19)29-26(31)23-14-18-9-6-11-21(18)25(28-23)20-10-5-7-17(13-20)16-27;25-14-15-5-3-8-18(11-15)23-19-9-4-7-16(19)12-21(26-23)24(30)27-20-10-2-1-6-17(20)13-22(28)29;1-2-25-17(23)11-13-6-3-4-9-15(13)22-19(24)16-10-12-7-5-8-14(12)18(20)21-16;9-5-6-2-1-3-7(4-6)8(10)11;;;/h3-8,10-14H,2,9,15-16,27H2,1H3,(H,29,31);1-6,8-12H,7,13-14,25H2,(H,27,30)(H,28,29);3-6,8-10H,2,7,11H2,1H3,(H,22,24);1-4,10-11H,5,9H2;1H;;1H2/q;;;;;+1;/p-1.

What are the key properties of sodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[1-[3-(aminomethyl)phenyl]-5H-cyclopenta[c]pyridine-3-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[1-[3-(aminomethyl)phenyl]-5H-cyclopenta[c]pyridine-3-carbonyl]amino]phenyl]acetate;ethyl 2-[2-[(1-chloro-5H-cyclopenta[c]pyridine-3-carbonyl)amino]phenyl]acetate;hydroxide;hydrochloride?

sodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[1-[3-(aminomethyl)phenyl]-5H-cyclopenta[c]pyridine-3-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[1-[3-(aminomethyl)phenyl]-5H-cyclopenta[c]pyridine-3-carbonyl]amino]phenyl]acetate;ethyl 2-[2-[(1-chloro-5H-cyclopenta[c]pyridine-3-carbonyl)amino]phenyl]acetate;hydroxide;hydrochloride has a molecular weight of 1411.19 g/mol, XLogP of 7.53, 20 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[1-[3-(aminomethyl)phenyl]-5H-cyclopenta[c]pyridine-3-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[1-[3-(aminomethyl)phenyl]-5H-cyclopenta[c]pyridine-3-carbonyl]amino]phenyl]acetate;ethyl 2-[2-[(1-chloro-5H-cyclopenta[c]pyridine-3-carbonyl)amino]phenyl]acetate;hydroxide;hydrochloride is sourced from PubChem (CID 167600095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).