ethyl 2-chloro-2-(2-cyclopropyl-3-pyridinyl)acetate;ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[3-fluoro-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetate;2-[5-(3-fluoropyrrolidin-3-yl)pentyl]-5,6,7,8-tetrahydroquinoline

C60H81ClF2N6O4 — CID 161004743

About ethyl 2-chloro-2-(2-cyclopropyl-3-pyridinyl)acetate;ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[3-fluoro-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetate;2-[5-(3-fluoropyrrolidin-3-yl)pentyl]-5,6,7,8-tetrahydroquinoline

ethyl 2-chloro-2-(2-cyclopropyl-3-pyridinyl)acetate;ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[3-fluoro-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetate;2-[5-(3-fluoropyrrolidin-3-yl)pentyl]-5,6,7,8-tetrahydroquinoline (PubChem CID 161004743) has the molecular formula C60H81ClF2N6O4 and a molecular weight of 1023.79 g/mol. Its IUPAC name is ethyl 2-chloro-2-(2-cyclopropyl-3-pyridinyl)acetate;ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[3-fluoro-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetate;2-[5-(3-fluoropyrrolidin-3-yl)pentyl]-5,6,7,8-tetrahydroquinoline.

Molecular Properties

• Compound Name: ethyl 2-chloro-2-(2-cyclopropyl-3-pyridinyl)acetate;ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[3-fluoro-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetate;2-[5-(3-fluoropyrrolidin-3-yl)pentyl]-5,6,7,8-tetrahydroquinoline
• PubChem CID: 161004743
• Molecular Formula: C60H81ClF2N6O4
• Molecular Weight: 1023.79 g/mol
• Exact Mass: 1022.60
• IUPAC Name: ethyl 2-chloro-2-(2-cyclopropyl-3-pyridinyl)acetate;ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[3-fluoro-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetate;2-[5-(3-fluoropyrrolidin-3-yl)pentyl]-5,6,7,8-tetrahydroquinoline
• SMILES: CCOC(=O)C(Cl)c1cccnc1C1CC1.CCOC(=O)C(c1cccnc1C1CC1)N1CCC(F)(CCCCCc2ccc3c(n2)CCCC3)C1.FC1(CCCCCc2ccc3c(n2)CCCC3)CCNC1
• InChI: InChI=1S/C30H40FN3O2.C18H27FN2.C12H14ClNO2/c1-2-36-29(35)28(25-11-8-19-32-27(25)23-13-14-23)34-20-18-30(31,21-34)17-7-3-4-10-24-16-15-22-9-5-6-12-26(22)33-24;19-18(12-13-20-14-18)11-5-1-2-7-16-10-9-15-6-3-4-8-17(15)21-16;1-2-16-12(15)10(13)9-4-3-7-14-11(9)8-5-6-8/h8,11,15-16,19,23,28H,2-7,9-10,12-14,17-18,20-21H2,1H3;9-10,20H,1-8,11-14H2;3-4,7-8,10H,2,5-6H2,1H3
• InChIKey: TWIWOSVHNRHNQC-UHFFFAOYSA-N
• XLogP: 12.62
• TPSA: 119.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1023.79
LogP ≤ 5	12.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 ethyl 2-chloro-2-(2-cyclopropyl-3-pyridinyl)acetate;ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[3-fluoro-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetate;2-[5-(3-fluoropyrrolidin-3-yl)pentyl]-5,6,7,8-tetrahydroquinoline?

The IUPAC name of ethyl 2-chloro-2-(2-cyclopropyl-3-pyridinyl)acetate;ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[3-fluoro-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetate;2-[5-(3-fluoropyrrolidin-3-yl)pentyl]-5,6,7,8-tetrahydroquinoline (CID 161004743) is ethyl 2-chloro-2-(2-cyclopropyl-3-pyridinyl)acetate;ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[3-fluoro-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetate;2-[5-(3-fluoropyrrolidin-3-yl)pentyl]-5,6,7,8-tetrahydroquinoline.

What is the SMILES notation for ethyl 2-chloro-2-(2-cyclopropyl-3-pyridinyl)acetate;ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[3-fluoro-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetate;2-[5-(3-fluoropyrrolidin-3-yl)pentyl]-5,6,7,8-tetrahydroquinoline?

The canonical SMILES for ethyl 2-chloro-2-(2-cyclopropyl-3-pyridinyl)acetate;ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[3-fluoro-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetate;2-[5-(3-fluoropyrrolidin-3-yl)pentyl]-5,6,7,8-tetrahydroquinoline is CCOC(=O)C(Cl)c1cccnc1C1CC1.CCOC(=O)C(c1cccnc1C1CC1)N1CCC(F)(CCCCCc2ccc3c(n2)CCCC3)C1.FC1(CCCCCc2ccc3c(n2)CCCC3)CCNC1.

What is the InChIKey of ethyl 2-chloro-2-(2-cyclopropyl-3-pyridinyl)acetate;ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[3-fluoro-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetate;2-[5-(3-fluoropyrrolidin-3-yl)pentyl]-5,6,7,8-tetrahydroquinoline?

The InChIKey is TWIWOSVHNRHNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40FN3O2.C18H27FN2.C12H14ClNO2/c1-2-36-29(35)28(25-11-8-19-32-27(25)23-13-14-23)34-20-18-30(31,21-34)17-7-3-4-10-24-16-15-22-9-5-6-12-26(22)33-24;19-18(12-13-20-14-18)11-5-1-2-7-16-10-9-15-6-3-4-8-17(15)21-16;1-2-16-12(15)10(13)9-4-3-7-14-11(9)8-5-6-8/h8,11,15-16,19,23,28H,2-7,9-10,12-14,17-18,20-21H2,1H3;9-10,20H,1-8,11-14H2;3-4,7-8,10H,2,5-6H2,1H3.

What are the key properties of ethyl 2-chloro-2-(2-cyclopropyl-3-pyridinyl)acetate;ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[3-fluoro-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetate;2-[5-(3-fluoropyrrolidin-3-yl)pentyl]-5,6,7,8-tetrahydroquinoline?

ethyl 2-chloro-2-(2-cyclopropyl-3-pyridinyl)acetate;ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[3-fluoro-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetate;2-[5-(3-fluoropyrrolidin-3-yl)pentyl]-5,6,7,8-tetrahydroquinoline has a molecular weight of 1023.79 g/mol, XLogP of 12.62, 21 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-chloro-2-(2-cyclopropyl-3-pyridinyl)acetate;ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[3-fluoro-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetate;2-[5-(3-fluoropyrrolidin-3-yl)pentyl]-5,6,7,8-tetrahydroquinoline is sourced from PubChem (CID 161004743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).