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

C58H79ClN6O5 — CID 160696832

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

1-chloro-1-(2-cyclobutyl-3-pyridinyl)propan-2-one;ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline (PubChem CID 160696832) has the molecular formula C58H79ClN6O5 and a molecular weight of 975.76 g/mol. Its IUPAC name is 1-chloro-1-(2-cyclobutyl-3-pyridinyl)propan-2-one;ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-[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-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline
• PubChem CID: 160696832
• Molecular Formula: C58H79ClN6O5
• Molecular Weight: 975.76 g/mol
• Exact Mass: 974.58
• IUPAC Name: 1-chloro-1-(2-cyclobutyl-3-pyridinyl)propan-2-one;ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline
• SMILES: CC(=O)C(Cl)c1cccnc1C1CCC1.CCOC(=O)C(c1cccnc1C1CC1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1.c1cc2c(nc1CCCCO[C@@H]1CCNC1)CCCC2
• InChI: InChI=1S/C29H39N3O3.C17H26N2O.C12H14ClNO/c1-2-34-29(33)28(25-10-7-17-30-27(25)22-12-13-22)32-18-16-24(20-32)35-19-6-5-9-23-15-14-21-8-3-4-11-26(21)31-23;1-2-7-17-14(5-1)8-9-15(19-17)6-3-4-12-20-16-10-11-18-13-16;1-8(15)11(13)10-6-3-7-14-12(10)9-4-2-5-9/h7,10,14-15,17,22,24,28H,2-6,8-9,11-13,16,18-20H2,1H3;8-9,16,18H,1-7,10-13H2;3,6-7,9,11H,2,4-5H2,1H3/t24-,28?;16-;/m11./s1
• InChIKey: RQCJYPBXUHTMRQ-SPEFRNLBSA-N
• XLogP: 10.83
• TPSA: 128.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	975.76
LogP ≤ 5	10.83
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-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-[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-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline (CID 160696832) is 1-chloro-1-(2-cyclobutyl-3-pyridinyl)propan-2-one;ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-[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-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-[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-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline is CC(=O)C(Cl)c1cccnc1C1CCC1.CCOC(=O)C(c1cccnc1C1CC1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1.c1cc2c(nc1CCCCO[C@@H]1CCNC1)CCCC2.

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

The InChIKey is RQCJYPBXUHTMRQ-SPEFRNLBSA-N. The full InChI is InChI=1S/C29H39N3O3.C17H26N2O.C12H14ClNO/c1-2-34-29(33)28(25-10-7-17-30-27(25)22-12-13-22)32-18-16-24(20-32)35-19-6-5-9-23-15-14-21-8-3-4-11-26(21)31-23;1-2-7-17-14(5-1)8-9-15(19-17)6-3-4-12-20-16-10-11-18-13-16;1-8(15)11(13)10-6-3-7-14-12(10)9-4-2-5-9/h7,10,14-15,17,22,24,28H,2-6,8-9,11-13,16,18-20H2,1H3;8-9,16,18H,1-7,10-13H2;3,6-7,9,11H,2,4-5H2,1H3/t24-,28?;16-;/m11./s1.

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

1-chloro-1-(2-cyclobutyl-3-pyridinyl)propan-2-one;ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline has a molecular weight of 975.76 g/mol, XLogP of 10.83, 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-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline is sourced from PubChem (CID 160696832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).