methyl-[4-[[2-(methylaminomethyl)phenyl]methyl-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]carbamoyl]piperidin-1-yl]-oxidosulfanium

C33H38N6O4S — CID 174276541

About methyl-[4-[[2-(methylaminomethyl)phenyl]methyl-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]carbamoyl]piperidin-1-yl]-oxidosulfanium

methyl-[4-[[2-(methylaminomethyl)phenyl]methyl-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]carbamoyl]piperidin-1-yl]-oxidosulfanium (PubChem CID 174276541) has the molecular formula C33H38N6O4S and a molecular weight of 614.77 g/mol. Its IUPAC name is methyl-[4-[[2-(methylaminomethyl)phenyl]methyl-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]carbamoyl]piperidin-1-yl]-oxidosulfanium.

Molecular Properties

• Compound Name: methyl-[4-[[2-(methylaminomethyl)phenyl]methyl-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]carbamoyl]piperidin-1-yl]-oxidosulfanium
• PubChem CID: 174276541
• Molecular Formula: C33H38N6O4S
• Molecular Weight: 614.77 g/mol
• Exact Mass: 614.27
• IUPAC Name: methyl-[4-[[2-(methylaminomethyl)phenyl]methyl-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]carbamoyl]piperidin-1-yl]-oxidosulfanium
• SMILES: CNCc1ccccc1CN(CC(=O)Nc1ccc2c(c1)CC1(C2)C(=O)Nc2ncccc21)C(=O)C1CCN([S+](C)[O-])CC1
• InChI: InChI=1S/C33H38N6O4S/c1-34-19-24-6-3-4-7-25(24)20-38(31(41)22-11-14-39(15-12-22)44(2)43)21-29(40)36-27-10-9-23-17-33(18-26(23)16-27)28-8-5-13-35-30(28)37-32(33)42/h3-10,13,16,22,34H,11-12,14-15,17-21H2,1-2H3,(H,36,40)(H,35,37,42)
• InChIKey: ANMBGTLZDPWZNL-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 129.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.77
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl-[4-[[2-(methylaminomethyl)phenyl]methyl-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]carbamoyl]piperidin-1-yl]-oxidosulfanium?

The IUPAC name of methyl-[4-[[2-(methylaminomethyl)phenyl]methyl-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]carbamoyl]piperidin-1-yl]-oxidosulfanium (CID 174276541) is methyl-[4-[[2-(methylaminomethyl)phenyl]methyl-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]carbamoyl]piperidin-1-yl]-oxidosulfanium.

What is the SMILES notation for methyl-[4-[[2-(methylaminomethyl)phenyl]methyl-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]carbamoyl]piperidin-1-yl]-oxidosulfanium?

The canonical SMILES for methyl-[4-[[2-(methylaminomethyl)phenyl]methyl-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]carbamoyl]piperidin-1-yl]-oxidosulfanium is CNCc1ccccc1CN(CC(=O)Nc1ccc2c(c1)CC1(C2)C(=O)Nc2ncccc21)C(=O)C1CCN([S+](C)[O-])CC1.

What is the InChIKey of methyl-[4-[[2-(methylaminomethyl)phenyl]methyl-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]carbamoyl]piperidin-1-yl]-oxidosulfanium?

The InChIKey is ANMBGTLZDPWZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O4S/c1-34-19-24-6-3-4-7-25(24)20-38(31(41)22-11-14-39(15-12-22)44(2)43)21-29(40)36-27-10-9-23-17-33(18-26(23)16-27)28-8-5-13-35-30(28)37-32(33)42/h3-10,13,16,22,34H,11-12,14-15,17-21H2,1-2H3,(H,36,40)(H,35,37,42).

What are the key properties of methyl-[4-[[2-(methylaminomethyl)phenyl]methyl-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]carbamoyl]piperidin-1-yl]-oxidosulfanium?

methyl-[4-[[2-(methylaminomethyl)phenyl]methyl-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]carbamoyl]piperidin-1-yl]-oxidosulfanium has a molecular weight of 614.77 g/mol, XLogP of 2.76, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl-[4-[[2-(methylaminomethyl)phenyl]methyl-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]carbamoyl]piperidin-1-yl]-oxidosulfanium is sourced from PubChem (CID 174276541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).