[3-[[(4R)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-1,3,2-dioxaborolan-4-yl]methoxy]phenyl]-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]methanone

C43H48BN5O5 — CID 52933219

About [3-[[(4R)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-1,3,2-dioxaborolan-4-yl]methoxy]phenyl]-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]methanone

[3-[[(4R)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-1,3,2-dioxaborolan-4-yl]methoxy]phenyl]-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]methanone (PubChem CID 52933219) has the molecular formula C43H48BN5O5 and a molecular weight of 725.70 g/mol. Its IUPAC name is [3-[[(4R)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-1,3,2-dioxaborolan-4-yl]methoxy]phenyl]-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-[[(4R)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-1,3,2-dioxaborolan-4-yl]methoxy]phenyl]-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]methanone
• PubChem CID: 52933219
• Molecular Formula: C43H48BN5O5
• Molecular Weight: 725.70 g/mol
• Exact Mass: 725.37
• IUPAC Name: [3-[[(4R)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-1,3,2-dioxaborolan-4-yl]methoxy]phenyl]-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]methanone
• SMILES: NCc1cccc(C2CCN(C(=O)c3cccc(OC[C@H]4COB(c5cccc6[nH]c(C(=O)N7CCC(c8cccc(CN)c8)CC7)cc56)O4)c3)CC2)c1
• InChI: InChI=1S/C43H48BN5O5/c45-25-29-5-1-7-33(21-29)31-13-17-48(18-14-31)42(50)35-9-3-10-36(23-35)52-27-37-28-53-44(54-37)39-11-4-12-40-38(39)24-41(47-40)43(51)49-19-15-32(16-20-49)34-8-2-6-30(22-34)26-46/h1-12,21-24,31-32,37,47H,13-20,25-28,45-46H2/t37-/m0/s1
• InChIKey: UQJDZYLVXSHLEJ-QNGWXLTQSA-N
• XLogP: 5.31
• TPSA: 136.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.70
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[(4R)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-1,3,2-dioxaborolan-4-yl]methoxy]phenyl]-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]methanone?

The IUPAC name of [3-[[(4R)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-1,3,2-dioxaborolan-4-yl]methoxy]phenyl]-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]methanone (CID 52933219) is [3-[[(4R)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-1,3,2-dioxaborolan-4-yl]methoxy]phenyl]-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]methanone.

What is the SMILES notation for [3-[[(4R)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-1,3,2-dioxaborolan-4-yl]methoxy]phenyl]-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]methanone?

The canonical SMILES for [3-[[(4R)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-1,3,2-dioxaborolan-4-yl]methoxy]phenyl]-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]methanone is NCc1cccc(C2CCN(C(=O)c3cccc(OC[C@H]4COB(c5cccc6[nH]c(C(=O)N7CCC(c8cccc(CN)c8)CC7)cc56)O4)c3)CC2)c1.

What is the InChIKey of [3-[[(4R)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-1,3,2-dioxaborolan-4-yl]methoxy]phenyl]-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]methanone?

The InChIKey is UQJDZYLVXSHLEJ-QNGWXLTQSA-N. The full InChI is InChI=1S/C43H48BN5O5/c45-25-29-5-1-7-33(21-29)31-13-17-48(18-14-31)42(50)35-9-3-10-36(23-35)52-27-37-28-53-44(54-37)39-11-4-12-40-38(39)24-41(47-40)43(51)49-19-15-32(16-20-49)34-8-2-6-30(22-34)26-46/h1-12,21-24,31-32,37,47H,13-20,25-28,45-46H2/t37-/m0/s1.

What are the key properties of [3-[[(4R)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-1,3,2-dioxaborolan-4-yl]methoxy]phenyl]-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]methanone?

[3-[[(4R)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-1,3,2-dioxaborolan-4-yl]methoxy]phenyl]-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]methanone has a molecular weight of 725.70 g/mol, XLogP of 5.31, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(4R)-2-[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1H-indol-4-yl]-1,3,2-dioxaborolan-4-yl]methoxy]phenyl]-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]methanone is sourced from PubChem (CID 52933219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).