N-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]piperidine-3-carboxamide;ethanesulfonic acid

C33H46N4O6S — CID 175524863

About N-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]piperidine-3-carboxamide;ethanesulfonic acid

N-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]piperidine-3-carboxamide;ethanesulfonic acid (PubChem CID 175524863) has the molecular formula C33H46N4O6S and a molecular weight of 626.82 g/mol. Its IUPAC name is N-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]piperidine-3-carboxamide;ethanesulfonic acid.

Molecular Properties

• Compound Name: N-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]piperidine-3-carboxamide;ethanesulfonic acid
• PubChem CID: 175524863
• Molecular Formula: C33H46N4O6S
• Molecular Weight: 626.82 g/mol
• Exact Mass: 626.31
• IUPAC Name: N-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]piperidine-3-carboxamide;ethanesulfonic acid
• SMILES: CC1(C)C(=O)N(C2CCN(C(=O)C(CCc3ccccc3)NC(=O)C3CCCNC3)CC2)c2ccccc21.CCS(=O)(=O)O
• InChI: InChI=1S/C31H40N4O3.C2H6O3S/c1-31(2)25-12-6-7-13-27(25)35(30(31)38)24-16-19-34(20-17-24)29(37)26(15-14-22-9-4-3-5-10-22)33-28(36)23-11-8-18-32-21-23;1-2-6(3,4)5/h3-7,9-10,12-13,23-24,26,32H,8,11,14-21H2,1-2H3,(H,33,36);2H2,1H3,(H,3,4,5)
• InChIKey: PIBROQNAXQQMOW-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 136.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.82
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]piperidine-3-carboxamide;ethanesulfonic acid?

The IUPAC name of N-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]piperidine-3-carboxamide;ethanesulfonic acid (CID 175524863) is N-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]piperidine-3-carboxamide;ethanesulfonic acid.

What is the SMILES notation for N-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]piperidine-3-carboxamide;ethanesulfonic acid?

The canonical SMILES for N-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]piperidine-3-carboxamide;ethanesulfonic acid is CC1(C)C(=O)N(C2CCN(C(=O)C(CCc3ccccc3)NC(=O)C3CCCNC3)CC2)c2ccccc21.CCS(=O)(=O)O.

What is the InChIKey of N-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]piperidine-3-carboxamide;ethanesulfonic acid?

The InChIKey is PIBROQNAXQQMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O3.C2H6O3S/c1-31(2)25-12-6-7-13-27(25)35(30(31)38)24-16-19-34(20-17-24)29(37)26(15-14-22-9-4-3-5-10-22)33-28(36)23-11-8-18-32-21-23;1-2-6(3,4)5/h3-7,9-10,12-13,23-24,26,32H,8,11,14-21H2,1-2H3,(H,33,36);2H2,1H3,(H,3,4,5).

What are the key properties of N-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]piperidine-3-carboxamide;ethanesulfonic acid?

N-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]piperidine-3-carboxamide;ethanesulfonic acid has a molecular weight of 626.82 g/mol, XLogP of 3.31, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]piperidine-3-carboxamide;ethanesulfonic acid is sourced from PubChem (CID 175524863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).