1-[1-[2-[5-chloro-6-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxy-3-pyridinyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone

C34H33ClFN3O5 — CID 58065197

About 1-[1-[2-[5-chloro-6-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxy-3-pyridinyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone

1-[1-[2-[5-chloro-6-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxy-3-pyridinyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone (PubChem CID 58065197) has the molecular formula C34H33ClFN3O5 and a molecular weight of 618.11 g/mol. Its IUPAC name is 1-[1-[2-[5-chloro-6-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxy-3-pyridinyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

• Compound Name: 1-[1-[2-[5-chloro-6-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxy-3-pyridinyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone
• PubChem CID: 58065197
• Molecular Formula: C34H33ClFN3O5
• Molecular Weight: 618.11 g/mol
• Exact Mass: 617.21
• IUPAC Name: 1-[1-[2-[5-chloro-6-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxy-3-pyridinyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone
• SMILES: COc1cc2c(Oc3ncc(CC(=O)C4(C(=O)Cc5ccc(F)cc5)CC4)cc3Cl)ccnc2cc1OCC1CCNCC1
• InChI: InChI=1S/C34H33ClFN3O5/c1-42-29-17-25-27(18-30(29)43-20-22-6-11-37-12-7-22)38-13-8-28(25)44-33-26(35)14-23(19-39-33)16-32(41)34(9-10-34)31(40)15-21-2-4-24(36)5-3-21/h2-5,8,13-14,17-19,22,37H,6-7,9-12,15-16,20H2,1H3
• InChIKey: CDOUOPQGOBRTST-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 99.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.11
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[5-chloro-6-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxy-3-pyridinyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone?

The IUPAC name of 1-[1-[2-[5-chloro-6-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxy-3-pyridinyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone (CID 58065197) is 1-[1-[2-[5-chloro-6-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxy-3-pyridinyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone.

What is the SMILES notation for 1-[1-[2-[5-chloro-6-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxy-3-pyridinyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone?

The canonical SMILES for 1-[1-[2-[5-chloro-6-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxy-3-pyridinyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone is COc1cc2c(Oc3ncc(CC(=O)C4(C(=O)Cc5ccc(F)cc5)CC4)cc3Cl)ccnc2cc1OCC1CCNCC1.

What is the InChIKey of 1-[1-[2-[5-chloro-6-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxy-3-pyridinyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone?

The InChIKey is CDOUOPQGOBRTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClFN3O5/c1-42-29-17-25-27(18-30(29)43-20-22-6-11-37-12-7-22)38-13-8-28(25)44-33-26(35)14-23(19-39-33)16-32(41)34(9-10-34)31(40)15-21-2-4-24(36)5-3-21/h2-5,8,13-14,17-19,22,37H,6-7,9-12,15-16,20H2,1H3.

What are the key properties of 1-[1-[2-[5-chloro-6-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxy-3-pyridinyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone?

1-[1-[2-[5-chloro-6-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxy-3-pyridinyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone has a molecular weight of 618.11 g/mol, XLogP of 6.31, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-[5-chloro-6-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxy-3-pyridinyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 58065197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).