Benzyl 4-ethyl-4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[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

C₄₃H₅₂N₆O₇ — CID 152548114

About Benzyl 4-ethyl-4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[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

Benzyl 4-ethyl-4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[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 152548114) has the molecular formula C₄₃H₅₂N₆O₇ and a molecular weight of 764.92 g/mol. Its IUPAC name is benzyl 4-ethyl-4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[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: Benzyl 4-ethyl-4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[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: 152548114
• Molecular Formula: C₄₃H₅₂N₆O₇
• Molecular Weight: 764.92 g/mol
• Exact Mass: 764.39
• IUPAC Name: benzyl 4-ethyl-4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[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)[C@H]2CCCN(C(=O)OC(C)(C)C)C2)CCN(C(=O)OCc2ccccc2)CC1
• InChI: InChI=1S/C43H52N6O7/c1-5-42(17-21-47(22-18-42)39(53)55-28-29-11-7-6-8-12-29)38(52)49(33-13-10-20-48(26-33)40(54)56-41(2,3)4)27-35(50)45-32-16-15-30-24-43(25-31(30)23-32)34-14-9-19-44-36(34)46-37(43)51/h6-9,11-12,14-16,19,23,33H,5,10,13,17-18,20-22,24-28H2,1-4H3,(H,45,50)(H,44,46,51)/t33-,43+/m0/s1
• InChIKey: YMXKFQMJAZNBMI-LGJXVOLYSA-N
• XLogP: 6.07
• TPSA: 150.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.92
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of Benzyl 4-ethyl-4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[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 Benzyl 4-ethyl-4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[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 152548114) is benzyl 4-ethyl-4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[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 Benzyl 4-ethyl-4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[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 Benzyl 4-ethyl-4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[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)[C@H]2CCCN(C(=O)OC(C)(C)C)C2)CCN(C(=O)OCc2ccccc2)CC1.

What is the InChIKey of Benzyl 4-ethyl-4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[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 YMXKFQMJAZNBMI-LGJXVOLYSA-N. The full InChI is InChI=1S/C43H52N6O7/c1-5-42(17-21-47(22-18-42)39(53)55-28-29-11-7-6-8-12-29)38(52)49(33-13-10-20-48(26-33)40(54)56-41(2,3)4)27-35(50)45-32-16-15-30-24-43(25-31(30)23-32)34-14-9-19-44-36(34)46-37(43)51/h6-9,11-12,14-16,19,23,33H,5,10,13,17-18,20-22,24-28H2,1-4H3,(H,45,50)(H,44,46,51)/t33-,43+/m0/s1.

What are the key properties of Benzyl 4-ethyl-4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[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?

Benzyl 4-ethyl-4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[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 764.92 g/mol, XLogP of 6.07, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Benzyl 4-ethyl-4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[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 152548114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 152548114 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.