cis-(1R,2S)-2-N-[3-fluoro-4-[6-methoxy-7-(3-methoxypropoxy)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)-3,3-dimethylcyclopropane-1,2-dicarboxamide

C33H33F2N3O6 — CID 178037413

About cis-(1R,2S)-2-N-[3-fluoro-4-[6-methoxy-7-(3-methoxypropoxy)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)-3,3-dimethylcyclopropane-1,2-dicarboxamide

cis-(1R,2S)-2-N-[3-fluoro-4-[6-methoxy-7-(3-methoxypropoxy)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)-3,3-dimethylcyclopropane-1,2-dicarboxamide (PubChem CID 178037413) has the molecular formula C33H33F2N3O6 and a molecular weight of 605.64 g/mol. Its IUPAC name is cis-(1R,2S)-2-N-[3-fluoro-4-[6-methoxy-7-(3-methoxypropoxy)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)-3,3-dimethylcyclopropane-1,2-dicarboxamide.

Molecular Properties

• Compound Name: cis-(1R,2S)-2-N-[3-fluoro-4-[6-methoxy-7-(3-methoxypropoxy)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)-3,3-dimethylcyclopropane-1,2-dicarboxamide
• PubChem CID: 178037413
• Molecular Formula: C33H33F2N3O6
• Molecular Weight: 605.64 g/mol
• Exact Mass: 605.23
• IUPAC Name: cis-(1R,2S)-2-N-[3-fluoro-4-[6-methoxy-7-(3-methoxypropoxy)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)-3,3-dimethylcyclopropane-1,2-dicarboxamide
• SMILES: COCCCOc1cc2nccc(Oc3ccc(NC(=O)[C@H]4[C@@H](C(=O)Nc5ccc(F)cc5)C4(C)C)cc3F)c2cc1OC
• InChI: InChI=1S/C33H33F2N3O6/c1-33(2)29(31(39)37-20-8-6-19(34)7-9-20)30(33)32(40)38-21-10-11-26(23(35)16-21)44-25-12-13-36-24-18-28(43-15-5-14-41-3)27(42-4)17-22(24)25/h6-13,16-18,29-30H,5,14-15H2,1-4H3,(H,37,39)(H,38,40)/t29-,30+/m0/s1
• InChIKey: UPIOQMREIHVBJE-XZWHSSHBSA-N
• XLogP: 6.58
• TPSA: 108.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.64
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-N-[3-fluoro-4-[6-methoxy-7-(3-methoxypropoxy)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)-3,3-dimethylcyclopropane-1,2-dicarboxamide?

The IUPAC name of cis-(1R,2S)-2-N-[3-fluoro-4-[6-methoxy-7-(3-methoxypropoxy)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)-3,3-dimethylcyclopropane-1,2-dicarboxamide (CID 178037413) is cis-(1R,2S)-2-N-[3-fluoro-4-[6-methoxy-7-(3-methoxypropoxy)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)-3,3-dimethylcyclopropane-1,2-dicarboxamide.

What is the SMILES notation for cis-(1R,2S)-2-N-[3-fluoro-4-[6-methoxy-7-(3-methoxypropoxy)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)-3,3-dimethylcyclopropane-1,2-dicarboxamide?

The canonical SMILES for cis-(1R,2S)-2-N-[3-fluoro-4-[6-methoxy-7-(3-methoxypropoxy)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)-3,3-dimethylcyclopropane-1,2-dicarboxamide is COCCCOc1cc2nccc(Oc3ccc(NC(=O)[C@H]4[C@@H](C(=O)Nc5ccc(F)cc5)C4(C)C)cc3F)c2cc1OC.

What is the InChIKey of cis-(1R,2S)-2-N-[3-fluoro-4-[6-methoxy-7-(3-methoxypropoxy)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)-3,3-dimethylcyclopropane-1,2-dicarboxamide?

The InChIKey is UPIOQMREIHVBJE-XZWHSSHBSA-N. The full InChI is InChI=1S/C33H33F2N3O6/c1-33(2)29(31(39)37-20-8-6-19(34)7-9-20)30(33)32(40)38-21-10-11-26(23(35)16-21)44-25-12-13-36-24-18-28(43-15-5-14-41-3)27(42-4)17-22(24)25/h6-13,16-18,29-30H,5,14-15H2,1-4H3,(H,37,39)(H,38,40)/t29-,30+/m0/s1.

What are the key properties of cis-(1R,2S)-2-N-[3-fluoro-4-[6-methoxy-7-(3-methoxypropoxy)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)-3,3-dimethylcyclopropane-1,2-dicarboxamide?

cis-(1R,2S)-2-N-[3-fluoro-4-[6-methoxy-7-(3-methoxypropoxy)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)-3,3-dimethylcyclopropane-1,2-dicarboxamide has a molecular weight of 605.64 g/mol, XLogP of 6.58, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,2S)-2-N-[3-fluoro-4-[6-methoxy-7-(3-methoxypropoxy)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)-3,3-dimethylcyclopropane-1,2-dicarboxamide is sourced from PubChem (CID 178037413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).