1-N'-[5-chloro-6-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxy-3-pyridinyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C32H31ClFN5O5 — CID 66677729

About 1-N'-[5-chloro-6-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxy-3-pyridinyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[5-chloro-6-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxy-3-pyridinyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 66677729) has the molecular formula C32H31ClFN5O5 and a molecular weight of 620.08 g/mol. Its IUPAC name is 1-N'-[5-chloro-6-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxy-3-pyridinyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[5-chloro-6-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxy-3-pyridinyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 66677729
• Molecular Formula: C32H31ClFN5O5
• Molecular Weight: 620.08 g/mol
• Exact Mass: 619.20
• IUPAC Name: 1-N'-[5-chloro-6-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxy-3-pyridinyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: COc1cc2c(Oc3ncc(N(C(=O)C4(C(N)=O)CC4)c4ccc(F)cc4)cc3Cl)ccnc2cc1OCC1CCNCC1
• InChI: InChI=1S/C32H31ClFN5O5/c1-42-27-15-23-25(16-28(27)43-18-19-6-11-36-12-7-19)37-13-8-26(23)44-29-24(33)14-22(17-38-29)39(21-4-2-20(34)3-5-21)31(41)32(9-10-32)30(35)40/h2-5,8,13-17,19,36H,6-7,9-12,18H2,1H3,(H2,35,40)
• InChIKey: LZHRWMFJEIYSNW-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 128.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.08
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
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-N'-[5-chloro-6-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxy-3-pyridinyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[5-chloro-6-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxy-3-pyridinyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 66677729) is 1-N'-[5-chloro-6-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxy-3-pyridinyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-[5-chloro-6-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxy-3-pyridinyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-[5-chloro-6-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxy-3-pyridinyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is COc1cc2c(Oc3ncc(N(C(=O)C4(C(N)=O)CC4)c4ccc(F)cc4)cc3Cl)ccnc2cc1OCC1CCNCC1.

What is the InChIKey of 1-N'-[5-chloro-6-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxy-3-pyridinyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is LZHRWMFJEIYSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClFN5O5/c1-42-27-15-23-25(16-28(27)43-18-19-6-11-36-12-7-19)37-13-8-26(23)44-29-24(33)14-22(17-38-29)39(21-4-2-20(34)3-5-21)31(41)32(9-10-32)30(35)40/h2-5,8,13-17,19,36H,6-7,9-12,18H2,1H3,(H2,35,40).

What are the key properties of 1-N'-[5-chloro-6-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxy-3-pyridinyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

1-N'-[5-chloro-6-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxy-3-pyridinyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 620.08 g/mol, XLogP of 5.53, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[5-chloro-6-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxy-3-pyridinyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 66677729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).