[5-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]naphthalen-2-yl]boronic acid;tert-butyl N-[(3-piperidin-4-ylphenyl)methyl]carbamate;tert-butyl N-[[3-[1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carbonyl]piperidin-4-yl]phenyl]methyl]carbamate;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylic acid

C109H134B4N6O18 — CID 169429254

About [5-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]naphthalen-2-yl]boronic acid;tert-butyl N-[(3-piperidin-4-ylphenyl)methyl]carbamate;tert-butyl N-[[3-[1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carbonyl]piperidin-4-yl]phenyl]methyl]carbamate;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylic acid

[5-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]naphthalen-2-yl]boronic acid;tert-butyl N-[(3-piperidin-4-ylphenyl)methyl]carbamate;tert-butyl N-[[3-[1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carbonyl]piperidin-4-yl]phenyl]methyl]carbamate;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylic acid (PubChem CID 169429254) has the molecular formula C109H134B4N6O18 and a molecular weight of 1859.54 g/mol. Its IUPAC name is [5-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]naphthalen-2-yl]boronic acid;tert-butyl N-[(3-piperidin-4-ylphenyl)methyl]carbamate;tert-butyl N-[[3-[1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carbonyl]piperidin-4-yl]phenyl]methyl]carbamate;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylic acid.

Molecular Properties

• Compound Name: [5-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]naphthalen-2-yl]boronic acid;tert-butyl N-[(3-piperidin-4-ylphenyl)methyl]carbamate;tert-butyl N-[[3-[1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carbonyl]piperidin-4-yl]phenyl]methyl]carbamate;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylic acid
• PubChem CID: 169429254
• Molecular Formula: C109H134B4N6O18
• Molecular Weight: 1859.54 g/mol
• Exact Mass: 1859.01
• IUPAC Name: [5-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]naphthalen-2-yl]boronic acid;tert-butyl N-[(3-piperidin-4-ylphenyl)methyl]carbamate;tert-butyl N-[[3-[1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carbonyl]piperidin-4-yl]phenyl]methyl]carbamate;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylic acid
• SMILES: CC(C)(C)OC(=O)NCc1cccc(C2CCN(C(=O)c3cccc4cc(B5OC(C)(C)C(C)(C)O5)ccc34)CC2)c1.CC(C)(C)OC(=O)NCc1cccc(C2CCNCC2)c1.CC1(C)OB(c2ccc3c(C(=O)O)cccc3c2)OC1(C)C.COC(=O)c1cccc2cc(B3OC(C)(C)C(C)(C)O3)ccc12.NCc1cccc(C2CCN(C(=O)c3cccc4cc(B(O)O)ccc34)CC2)c1
• InChI: InChI=1S/C34H43BN2O5.C23H25BN2O3.C18H21BO4.C17H19BO4.C17H26N2O2/c1-32(2,3)40-31(39)36-22-23-10-8-11-25(20-23)24-16-18-37(19-17-24)30(38)29-13-9-12-26-21-27(14-15-28(26)29)35-41-33(4,5)34(6,7)42-35;25-15-16-3-1-4-18(13-16)17-9-11-26(12-10-17)23(27)22-6-2-5-19-14-20(24(28)29)7-8-21(19)22;1-17(2)18(3,4)23-19(22-17)13-9-10-14-12(11-13)7-6-8-15(14)16(20)21-5;1-16(2)17(3,4)22-18(21-16)12-8-9-13-11(10-12)6-5-7-14(13)15(19)20;1-17(2,3)21-16(20)19-12-13-5-4-6-15(11-13)14-7-9-18-10-8-14/h8-15,20-21,24H,16-19,22H2,1-7H3,(H,36,39);1-8,13-14,17,28-29H,9-12,15,25H2;6-11H,1-5H3;5-10H,1-4H3,(H,19,20);4-6,11,14,18H,7-10,12H2,1-3H3,(H,19,20)
• InChIKey: QQCNVLOQJBVATD-UHFFFAOYSA-N
• XLogP: 17.12
• TPSA: 314.77 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1859.54
LogP ≤ 5	17.12
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]naphthalen-2-yl]boronic acid;tert-butyl N-[(3-piperidin-4-ylphenyl)methyl]carbamate;tert-butyl N-[[3-[1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carbonyl]piperidin-4-yl]phenyl]methyl]carbamate;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylic acid?

The IUPAC name of [5-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]naphthalen-2-yl]boronic acid;tert-butyl N-[(3-piperidin-4-ylphenyl)methyl]carbamate;tert-butyl N-[[3-[1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carbonyl]piperidin-4-yl]phenyl]methyl]carbamate;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylic acid (CID 169429254) is [5-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]naphthalen-2-yl]boronic acid;tert-butyl N-[(3-piperidin-4-ylphenyl)methyl]carbamate;tert-butyl N-[[3-[1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carbonyl]piperidin-4-yl]phenyl]methyl]carbamate;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylic acid.

What is the SMILES notation for [5-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]naphthalen-2-yl]boronic acid;tert-butyl N-[(3-piperidin-4-ylphenyl)methyl]carbamate;tert-butyl N-[[3-[1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carbonyl]piperidin-4-yl]phenyl]methyl]carbamate;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylic acid?

The canonical SMILES for [5-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]naphthalen-2-yl]boronic acid;tert-butyl N-[(3-piperidin-4-ylphenyl)methyl]carbamate;tert-butyl N-[[3-[1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carbonyl]piperidin-4-yl]phenyl]methyl]carbamate;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylic acid is CC(C)(C)OC(=O)NCc1cccc(C2CCN(C(=O)c3cccc4cc(B5OC(C)(C)C(C)(C)O5)ccc34)CC2)c1.CC(C)(C)OC(=O)NCc1cccc(C2CCNCC2)c1.CC1(C)OB(c2ccc3c(C(=O)O)cccc3c2)OC1(C)C.COC(=O)c1cccc2cc(B3OC(C)(C)C(C)(C)O3)ccc12.NCc1cccc(C2CCN(C(=O)c3cccc4cc(B(O)O)ccc34)CC2)c1.

What is the InChIKey of [5-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]naphthalen-2-yl]boronic acid;tert-butyl N-[(3-piperidin-4-ylphenyl)methyl]carbamate;tert-butyl N-[[3-[1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carbonyl]piperidin-4-yl]phenyl]methyl]carbamate;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylic acid?

The InChIKey is QQCNVLOQJBVATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43BN2O5.C23H25BN2O3.C18H21BO4.C17H19BO4.C17H26N2O2/c1-32(2,3)40-31(39)36-22-23-10-8-11-25(20-23)24-16-18-37(19-17-24)30(38)29-13-9-12-26-21-27(14-15-28(26)29)35-41-33(4,5)34(6,7)42-35;25-15-16-3-1-4-18(13-16)17-9-11-26(12-10-17)23(27)22-6-2-5-19-14-20(24(28)29)7-8-21(19)22;1-17(2)18(3,4)23-19(22-17)13-9-10-14-12(11-13)7-6-8-15(14)16(20)21-5;1-16(2)17(3,4)22-18(21-16)12-8-9-13-11(10-12)6-5-7-14(13)15(19)20;1-17(2,3)21-16(20)19-12-13-5-4-6-15(11-13)14-7-9-18-10-8-14/h8-15,20-21,24H,16-19,22H2,1-7H3,(H,36,39);1-8,13-14,17,28-29H,9-12,15,25H2;6-11H,1-5H3;5-10H,1-4H3,(H,19,20);4-6,11,14,18H,7-10,12H2,1-3H3,(H,19,20).

What are the key properties of [5-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]naphthalen-2-yl]boronic acid;tert-butyl N-[(3-piperidin-4-ylphenyl)methyl]carbamate;tert-butyl N-[[3-[1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carbonyl]piperidin-4-yl]phenyl]methyl]carbamate;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylic acid?

[5-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]naphthalen-2-yl]boronic acid;tert-butyl N-[(3-piperidin-4-ylphenyl)methyl]carbamate;tert-butyl N-[[3-[1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carbonyl]piperidin-4-yl]phenyl]methyl]carbamate;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylic acid has a molecular weight of 1859.54 g/mol, XLogP of 17.12, 16 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]naphthalen-2-yl]boronic acid;tert-butyl N-[(3-piperidin-4-ylphenyl)methyl]carbamate;tert-butyl N-[[3-[1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carbonyl]piperidin-4-yl]phenyl]methyl]carbamate;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylic acid is sourced from PubChem (CID 169429254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).