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

C39H49N7O3 — CID 146612453

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

4-methyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]-1-(piperidin-4-ylmethyl)piperidine-4-carboxamide (PubChem CID 146612453) has the molecular formula C39H49N7O3 and a molecular weight of 663.87 g/mol. Its IUPAC name is 4-methyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]-1-(piperidin-4-ylmethyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-methyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]-1-(piperidin-4-ylmethyl)piperidine-4-carboxamide
• PubChem CID: 146612453
• Molecular Formula: C39H49N7O3
• Molecular Weight: 663.87 g/mol
• Exact Mass: 663.39
• IUPAC Name: 4-methyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]-1-(piperidin-4-ylmethyl)piperidine-4-carboxamide
• SMILES: CNCc1ccccc1CN(CC(=O)Nc1ccc2c(c1)CC1(C2)C(=O)Nc2ncccc21)C(=O)C1(C)CCN(CC2CCNCC2)CC1
• InChI: InChI=1S/C39H49N7O3/c1-38(13-18-45(19-14-38)24-27-11-16-41-17-12-27)37(49)46(25-30-7-4-3-6-29(30)23-40-2)26-34(47)43-32-10-9-28-21-39(22-31(28)20-32)33-8-5-15-42-35(33)44-36(39)48/h3-10,15,20,27,40-41H,11-14,16-19,21-26H2,1-2H3,(H,43,47)(H,42,44,48)
• InChIKey: DIGQZTVYEFKGCU-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 118.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.87
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-methyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]-1-(piperidin-4-ylmethyl)piperidine-4-carboxamide (CID 146612453) is 4-methyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]-1-(piperidin-4-ylmethyl)piperidine-4-carboxamide.

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

The canonical SMILES for 4-methyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]-1-(piperidin-4-ylmethyl)piperidine-4-carboxamide is CNCc1ccccc1CN(CC(=O)Nc1ccc2c(c1)CC1(C2)C(=O)Nc2ncccc21)C(=O)C1(C)CCN(CC2CCNCC2)CC1.

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

The InChIKey is DIGQZTVYEFKGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49N7O3/c1-38(13-18-45(19-14-38)24-27-11-16-41-17-12-27)37(49)46(25-30-7-4-3-6-29(30)23-40-2)26-34(47)43-32-10-9-28-21-39(22-31(28)20-32)33-8-5-15-42-35(33)44-36(39)48/h3-10,15,20,27,40-41H,11-14,16-19,21-26H2,1-2H3,(H,43,47)(H,42,44,48).

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

4-methyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]-1-(piperidin-4-ylmethyl)piperidine-4-carboxamide has a molecular weight of 663.87 g/mol, XLogP of 3.86, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]-1-(piperidin-4-ylmethyl)piperidine-4-carboxamide is sourced from PubChem (CID 146612453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).