1-chloro-1-(2-cyclobutyl-3-pyridinyl)propan-2-one;ethyl 2-(2-cyclobutyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-7-yl)butoxy]pyrrolidin-1-yl]acetate;7-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline

C59H81ClN6O5 — CID 159560709

About 1-chloro-1-(2-cyclobutyl-3-pyridinyl)propan-2-one;ethyl 2-(2-cyclobutyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-7-yl)butoxy]pyrrolidin-1-yl]acetate;7-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline

1-chloro-1-(2-cyclobutyl-3-pyridinyl)propan-2-one;ethyl 2-(2-cyclobutyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-7-yl)butoxy]pyrrolidin-1-yl]acetate;7-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline (PubChem CID 159560709) has the molecular formula C59H81ClN6O5 and a molecular weight of 989.79 g/mol. Its IUPAC name is 1-chloro-1-(2-cyclobutyl-3-pyridinyl)propan-2-one;ethyl 2-(2-cyclobutyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-7-yl)butoxy]pyrrolidin-1-yl]acetate;7-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline.

Molecular Properties

• Compound Name: 1-chloro-1-(2-cyclobutyl-3-pyridinyl)propan-2-one;ethyl 2-(2-cyclobutyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-7-yl)butoxy]pyrrolidin-1-yl]acetate;7-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline
• PubChem CID: 159560709
• Molecular Formula: C59H81ClN6O5
• Molecular Weight: 989.79 g/mol
• Exact Mass: 988.60
• IUPAC Name: 1-chloro-1-(2-cyclobutyl-3-pyridinyl)propan-2-one;ethyl 2-(2-cyclobutyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-7-yl)butoxy]pyrrolidin-1-yl]acetate;7-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline
• SMILES: CC(=O)C(Cl)c1cccnc1C1CCC1.CCOC(=O)C(c1cccnc1C1CCC1)N1CC[C@@H](OCCCCC2CCc3cccnc3C2)C1.c1cnc2c(c1)CCC(CCCCO[C@@H]1CCNC1)C2
• InChI: InChI=1S/C30H41N3O3.C17H26N2O.C12H14ClNO/c1-2-35-30(34)29(26-12-7-17-32-28(26)24-9-5-10-24)33-18-15-25(21-33)36-19-4-3-8-22-13-14-23-11-6-16-31-27(23)20-22;1(2-11-20-16-8-10-18-13-16)4-14-6-7-15-5-3-9-19-17(15)12-14;1-8(15)11(13)10-6-3-7-14-12(10)9-4-2-5-9/h6-7,11-12,16-17,22,24-25,29H,2-5,8-10,13-15,18-21H2,1H3;3,5,9,14,16,18H,1-2,4,6-8,10-13H2;3,6-7,9,11H,2,4-5H2,1H3/t22?,25-,29?;14?,16-;/m11./s1
• InChIKey: MGOQSUFESFHEIW-DHBMEOSRSA-N
• XLogP: 11.37
• TPSA: 128.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	989.79
LogP ≤ 5	11.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1-(2-cyclobutyl-3-pyridinyl)propan-2-one;ethyl 2-(2-cyclobutyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-7-yl)butoxy]pyrrolidin-1-yl]acetate;7-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline?

The IUPAC name of 1-chloro-1-(2-cyclobutyl-3-pyridinyl)propan-2-one;ethyl 2-(2-cyclobutyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-7-yl)butoxy]pyrrolidin-1-yl]acetate;7-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline (CID 159560709) is 1-chloro-1-(2-cyclobutyl-3-pyridinyl)propan-2-one;ethyl 2-(2-cyclobutyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-7-yl)butoxy]pyrrolidin-1-yl]acetate;7-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline.

What is the SMILES notation for 1-chloro-1-(2-cyclobutyl-3-pyridinyl)propan-2-one;ethyl 2-(2-cyclobutyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-7-yl)butoxy]pyrrolidin-1-yl]acetate;7-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline?

The canonical SMILES for 1-chloro-1-(2-cyclobutyl-3-pyridinyl)propan-2-one;ethyl 2-(2-cyclobutyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-7-yl)butoxy]pyrrolidin-1-yl]acetate;7-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline is CC(=O)C(Cl)c1cccnc1C1CCC1.CCOC(=O)C(c1cccnc1C1CCC1)N1CC[C@@H](OCCCCC2CCc3cccnc3C2)C1.c1cnc2c(c1)CCC(CCCCO[C@@H]1CCNC1)C2.

What is the InChIKey of 1-chloro-1-(2-cyclobutyl-3-pyridinyl)propan-2-one;ethyl 2-(2-cyclobutyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-7-yl)butoxy]pyrrolidin-1-yl]acetate;7-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline?

The InChIKey is MGOQSUFESFHEIW-DHBMEOSRSA-N. The full InChI is InChI=1S/C30H41N3O3.C17H26N2O.C12H14ClNO/c1-2-35-30(34)29(26-12-7-17-32-28(26)24-9-5-10-24)33-18-15-25(21-33)36-19-4-3-8-22-13-14-23-11-6-16-31-27(23)20-22;1(2-11-20-16-8-10-18-13-16)4-14-6-7-15-5-3-9-19-17(15)12-14;1-8(15)11(13)10-6-3-7-14-12(10)9-4-2-5-9/h6-7,11-12,16-17,22,24-25,29H,2-5,8-10,13-15,18-21H2,1H3;3,5,9,14,16,18H,1-2,4,6-8,10-13H2;3,6-7,9,11H,2,4-5H2,1H3/t22?,25-,29?;14?,16-;/m11./s1.

What are the key properties of 1-chloro-1-(2-cyclobutyl-3-pyridinyl)propan-2-one;ethyl 2-(2-cyclobutyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-7-yl)butoxy]pyrrolidin-1-yl]acetate;7-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline?

1-chloro-1-(2-cyclobutyl-3-pyridinyl)propan-2-one;ethyl 2-(2-cyclobutyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-7-yl)butoxy]pyrrolidin-1-yl]acetate;7-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline has a molecular weight of 989.79 g/mol, XLogP of 11.37, 20 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-1-(2-cyclobutyl-3-pyridinyl)propan-2-one;ethyl 2-(2-cyclobutyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-7-yl)butoxy]pyrrolidin-1-yl]acetate;7-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline is sourced from PubChem (CID 159560709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).