2-[(3S)-1-[9-[[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]nonyl]pyrrolidin-3-yl]-2,2-diphenylacetamide

C45H54N4O4 — CID 66858084

About 2-[(3S)-1-[9-[[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]nonyl]pyrrolidin-3-yl]-2,2-diphenylacetamide

2-[(3S)-1-[9-[[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]nonyl]pyrrolidin-3-yl]-2,2-diphenylacetamide (PubChem CID 66858084) has the molecular formula C45H54N4O4 and a molecular weight of 714.95 g/mol. Its IUPAC name is 2-[(3S)-1-[9-[[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]nonyl]pyrrolidin-3-yl]-2,2-diphenylacetamide.

Molecular Properties

• Compound Name: 2-[(3S)-1-[9-[[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]nonyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
• PubChem CID: 66858084
• Molecular Formula: C45H54N4O4
• Molecular Weight: 714.95 g/mol
• Exact Mass: 714.41
• IUPAC Name: 2-[(3S)-1-[9-[[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]nonyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
• SMILES: NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCCCCCCCCNC[C@@H](O)c2ccc(OCc3ccccc3)c3[nH]c(=O)ccc23)C1
• InChI: InChI=1S/C45H54N4O4/c46-44(52)45(35-19-11-7-12-20-35,36-21-13-8-14-22-36)37-27-30-49(32-37)29-16-5-3-1-2-4-15-28-47-31-40(50)38-23-25-41(43-39(38)24-26-42(51)48-43)53-33-34-17-9-6-10-18-34/h6-14,17-26,37,40,47,50H,1-5,15-16,27-33H2,(H2,46,52)(H,48,51)/t37-,40-/m1/s1
• InChIKey: SNYCUKLRPKLJFP-PILPWRDFSA-N
• XLogP: 7.25
• TPSA: 120.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.95
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[9-[[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]nonyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?

The IUPAC name of 2-[(3S)-1-[9-[[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]nonyl]pyrrolidin-3-yl]-2,2-diphenylacetamide (CID 66858084) is 2-[(3S)-1-[9-[[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]nonyl]pyrrolidin-3-yl]-2,2-diphenylacetamide.

What is the SMILES notation for 2-[(3S)-1-[9-[[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]nonyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?

The canonical SMILES for 2-[(3S)-1-[9-[[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]nonyl]pyrrolidin-3-yl]-2,2-diphenylacetamide is NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCCCCCCCCNC[C@@H](O)c2ccc(OCc3ccccc3)c3[nH]c(=O)ccc23)C1.

What is the InChIKey of 2-[(3S)-1-[9-[[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]nonyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?

The InChIKey is SNYCUKLRPKLJFP-PILPWRDFSA-N. The full InChI is InChI=1S/C45H54N4O4/c46-44(52)45(35-19-11-7-12-20-35,36-21-13-8-14-22-36)37-27-30-49(32-37)29-16-5-3-1-2-4-15-28-47-31-40(50)38-23-25-41(43-39(38)24-26-42(51)48-43)53-33-34-17-9-6-10-18-34/h6-14,17-26,37,40,47,50H,1-5,15-16,27-33H2,(H2,46,52)(H,48,51)/t37-,40-/m1/s1.

What are the key properties of 2-[(3S)-1-[9-[[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]nonyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?

2-[(3S)-1-[9-[[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]nonyl]pyrrolidin-3-yl]-2,2-diphenylacetamide has a molecular weight of 714.95 g/mol, XLogP of 7.25, 20 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-1-[9-[[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]nonyl]pyrrolidin-3-yl]-2,2-diphenylacetamide is sourced from PubChem (CID 66858084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).