(1R)-1-(4-ethylphenyl)-1-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one

C28H38N2O2 — CID 158859268

About (1R)-1-(4-ethylphenyl)-1-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one

(1R)-1-(4-ethylphenyl)-1-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one (PubChem CID 158859268) has the molecular formula C28H38N2O2 and a molecular weight of 434.62 g/mol. Its IUPAC name is (1R)-1-(4-ethylphenyl)-1-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one.

Molecular Properties

• Compound Name: (1R)-1-(4-ethylphenyl)-1-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one
• PubChem CID: 158859268
• Molecular Formula: C28H38N2O2
• Molecular Weight: 434.62 g/mol
• Exact Mass: 434.29
• IUPAC Name: (1R)-1-(4-ethylphenyl)-1-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one
• SMILES: CCc1ccc([C@H](C(C)=O)N2CC[C@@H](OCCCCc3ccc4c(n3)CCCC4)C2)cc1
• InChI: InChI=1S/C28H38N2O2/c1-3-22-11-13-24(14-12-22)28(21(2)31)30-18-17-26(20-30)32-19-7-6-9-25-16-15-23-8-4-5-10-27(23)29-25/h11-16,26,28H,3-10,17-20H2,1-2H3/t26-,28+/m1/s1
• InChIKey: YPONCANQQXVSED-IAPPQJPRSA-N
• XLogP: 5.27
• TPSA: 42.43 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.62
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-ethylphenyl)-1-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one?

The IUPAC name of (1R)-1-(4-ethylphenyl)-1-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one (CID 158859268) is (1R)-1-(4-ethylphenyl)-1-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one.

What is the SMILES notation for (1R)-1-(4-ethylphenyl)-1-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one?

The canonical SMILES for (1R)-1-(4-ethylphenyl)-1-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one is CCc1ccc([C@H](C(C)=O)N2CC[C@@H](OCCCCc3ccc4c(n3)CCCC4)C2)cc1.

What is the InChIKey of (1R)-1-(4-ethylphenyl)-1-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one?

The InChIKey is YPONCANQQXVSED-IAPPQJPRSA-N. The full InChI is InChI=1S/C28H38N2O2/c1-3-22-11-13-24(14-12-22)28(21(2)31)30-18-17-26(20-30)32-19-7-6-9-25-16-15-23-8-4-5-10-27(23)29-25/h11-16,26,28H,3-10,17-20H2,1-2H3/t26-,28+/m1/s1.

What are the key properties of (1R)-1-(4-ethylphenyl)-1-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one?

(1R)-1-(4-ethylphenyl)-1-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one has a molecular weight of 434.62 g/mol, XLogP of 5.27, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-(4-ethylphenyl)-1-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one is sourced from PubChem (CID 158859268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).