[3-[[1-[(1R)-1-(dimethylcarbamoyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl-methylamino]piperidin-1-yl]-methylborinic acid

C35H47BN6O4 — CID 59901201

About [3-[[1-[(1R)-1-(dimethylcarbamoyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl-methylamino]piperidin-1-yl]-methylborinic acid

[3-[[1-[(1R)-1-(dimethylcarbamoyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl-methylamino]piperidin-1-yl]-methylborinic acid (PubChem CID 59901201) has the molecular formula C35H47BN6O4 and a molecular weight of 626.61 g/mol. Its IUPAC name is [3-[[1-[(1R)-1-(dimethylcarbamoyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl-methylamino]piperidin-1-yl]-methylborinic acid.

Molecular Properties

• Compound Name: [3-[[1-[(1R)-1-(dimethylcarbamoyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl-methylamino]piperidin-1-yl]-methylborinic acid
• PubChem CID: 59901201
• Molecular Formula: C35H47BN6O4
• Molecular Weight: 626.61 g/mol
• Exact Mass: 626.38
• IUPAC Name: [3-[[1-[(1R)-1-(dimethylcarbamoyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl-methylamino]piperidin-1-yl]-methylborinic acid
• SMILES: CB(O)N1CCCC(N(C)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)N2CCC3(CC2)C[C@@H](C(=O)N(C)C)c2ccccc23)C1
• InChI: InChI=1S/C35H47BN6O4/c1-36(46)42-17-9-10-25(23-42)40(4)34(45)38-31(20-24-22-37-30-14-8-6-11-26(24)30)33(44)41-18-15-35(16-19-41)21-28(32(43)39(2)3)27-12-5-7-13-29(27)35/h5-8,11-14,22,25,28,31,37,46H,9-10,15-21,23H2,1-4H3,(H,38,45)/t25?,28-,31?/m1/s1
• InChIKey: GCYJRBLUFLLQSN-DPPLCSQNSA-N
• XLogP: 3.43
• TPSA: 112.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.61
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[1-[(1R)-1-(dimethylcarbamoyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl-methylamino]piperidin-1-yl]-methylborinic acid?

The IUPAC name of [3-[[1-[(1R)-1-(dimethylcarbamoyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl-methylamino]piperidin-1-yl]-methylborinic acid (CID 59901201) is [3-[[1-[(1R)-1-(dimethylcarbamoyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl-methylamino]piperidin-1-yl]-methylborinic acid.

What is the SMILES notation for [3-[[1-[(1R)-1-(dimethylcarbamoyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl-methylamino]piperidin-1-yl]-methylborinic acid?

The canonical SMILES for [3-[[1-[(1R)-1-(dimethylcarbamoyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl-methylamino]piperidin-1-yl]-methylborinic acid is CB(O)N1CCCC(N(C)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)N2CCC3(CC2)C[C@@H](C(=O)N(C)C)c2ccccc23)C1.

What is the InChIKey of [3-[[1-[(1R)-1-(dimethylcarbamoyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl-methylamino]piperidin-1-yl]-methylborinic acid?

The InChIKey is GCYJRBLUFLLQSN-DPPLCSQNSA-N. The full InChI is InChI=1S/C35H47BN6O4/c1-36(46)42-17-9-10-25(23-42)40(4)34(45)38-31(20-24-22-37-30-14-8-6-11-26(24)30)33(44)41-18-15-35(16-19-41)21-28(32(43)39(2)3)27-12-5-7-13-29(27)35/h5-8,11-14,22,25,28,31,37,46H,9-10,15-21,23H2,1-4H3,(H,38,45)/t25?,28-,31?/m1/s1.

What are the key properties of [3-[[1-[(1R)-1-(dimethylcarbamoyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl-methylamino]piperidin-1-yl]-methylborinic acid?

[3-[[1-[(1R)-1-(dimethylcarbamoyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl-methylamino]piperidin-1-yl]-methylborinic acid has a molecular weight of 626.61 g/mol, XLogP of 3.43, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[1-[(1R)-1-(dimethylcarbamoyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl-methylamino]piperidin-1-yl]-methylborinic acid is sourced from PubChem (CID 59901201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).