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

C36H42N6O5 — CID 146612930

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

methyl 4-ethyl-4-[[2-(methylaminomethyl)phenyl]methyl-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 146612930) has the molecular formula C36H42N6O5 and a molecular weight of 638.77 g/mol. Its IUPAC name is methyl 4-ethyl-4-[[2-(methylaminomethyl)phenyl]methyl-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-ethyl-4-[[2-(methylaminomethyl)phenyl]methyl-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]carbamoyl]piperidine-1-carboxylate
• PubChem CID: 146612930
• Molecular Formula: C36H42N6O5
• Molecular Weight: 638.77 g/mol
• Exact Mass: 638.32
• IUPAC Name: methyl 4-ethyl-4-[[2-(methylaminomethyl)phenyl]methyl-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]carbamoyl]piperidine-1-carboxylate
• SMILES: CCC1(C(=O)N(CC(=O)Nc2ccc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)Cc2ccccc2CNC)CCN(C(=O)OC)CC1
• InChI: InChI=1S/C36H42N6O5/c1-4-35(13-16-41(17-14-35)34(46)47-3)33(45)42(22-26-9-6-5-8-25(26)21-37-2)23-30(43)39-28-12-11-24-19-36(20-27(24)18-28)29-10-7-15-38-31(29)40-32(36)44/h5-12,15,18,37H,4,13-14,16-17,19-23H2,1-3H3,(H,39,43)(H,38,40,44)/t36-/m1/s1
• InChIKey: GAZJWPBHMJAIAZ-PSXMRANNSA-N
• XLogP: 4.02
• TPSA: 132.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.77
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 4-ethyl-4-[[2-(methylaminomethyl)phenyl]methyl-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]carbamoyl]piperidine-1-carboxylate (CID 146612930) is methyl 4-ethyl-4-[[2-(methylaminomethyl)phenyl]methyl-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]carbamoyl]piperidine-1-carboxylate.

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

The canonical SMILES for methyl 4-ethyl-4-[[2-(methylaminomethyl)phenyl]methyl-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]carbamoyl]piperidine-1-carboxylate is CCC1(C(=O)N(CC(=O)Nc2ccc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)Cc2ccccc2CNC)CCN(C(=O)OC)CC1.

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

The InChIKey is GAZJWPBHMJAIAZ-PSXMRANNSA-N. The full InChI is InChI=1S/C36H42N6O5/c1-4-35(13-16-41(17-14-35)34(46)47-3)33(45)42(22-26-9-6-5-8-25(26)21-37-2)23-30(43)39-28-12-11-24-19-36(20-27(24)18-28)29-10-7-15-38-31(29)40-32(36)44/h5-12,15,18,37H,4,13-14,16-17,19-23H2,1-3H3,(H,39,43)(H,38,40,44)/t36-/m1/s1.

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

methyl 4-ethyl-4-[[2-(methylaminomethyl)phenyl]methyl-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 638.77 g/mol, XLogP of 4.02, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-ethyl-4-[[2-(methylaminomethyl)phenyl]methyl-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 146612930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).