cis-methyl (1R,2R)-1-[[(2S)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate

C27H29N5O6S — CID 59963749

About cis-methyl (1R,2R)-1-[[(2S)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate

cis-methyl (1R,2R)-1-[[(2S)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate (PubChem CID 59963749) has the molecular formula C27H29N5O6S and a molecular weight of 551.63 g/mol. Its IUPAC name is cis-methyl (1R,2R)-1-[[(2S)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: cis-methyl (1R,2R)-1-[[(2S)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
• PubChem CID: 59963749
• Molecular Formula: C27H29N5O6S
• Molecular Weight: 551.63 g/mol
• Exact Mass: 551.18
• IUPAC Name: cis-methyl (1R,2R)-1-[[(2S)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
• SMILES: C=C[C@H]1C[C@]1(NC(=O)[C@@H]1CC(Oc2cc(-c3csc(NC(C)=O)n3)nc3cc(OC)ccc23)CN1)C(=O)OC
• InChI: InChI=1S/C27H29N5O6S/c1-5-15-11-27(15,25(35)37-4)32-24(34)21-9-17(12-28-21)38-23-10-20(22-13-39-26(31-22)29-14(2)33)30-19-8-16(36-3)6-7-18(19)23/h5-8,10,13,15,17,21,28H,1,9,11-12H2,2-4H3,(H,32,34)(H,29,31,33)/t15-,17?,21-,27+/m0/s1
• InChIKey: IUBGYZIJWFTYJC-NAVNNKITSA-N
• XLogP: 2.67
• TPSA: 140.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.63
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,2R)-1-[[(2S)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

The IUPAC name of cis-methyl (1R,2R)-1-[[(2S)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate (CID 59963749) is cis-methyl (1R,2R)-1-[[(2S)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate.

What is the SMILES notation for cis-methyl (1R,2R)-1-[[(2S)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

The canonical SMILES for cis-methyl (1R,2R)-1-[[(2S)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate is C=C[C@H]1C[C@]1(NC(=O)[C@@H]1CC(Oc2cc(-c3csc(NC(C)=O)n3)nc3cc(OC)ccc23)CN1)C(=O)OC.

What is the InChIKey of cis-methyl (1R,2R)-1-[[(2S)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

The InChIKey is IUBGYZIJWFTYJC-NAVNNKITSA-N. The full InChI is InChI=1S/C27H29N5O6S/c1-5-15-11-27(15,25(35)37-4)32-24(34)21-9-17(12-28-21)38-23-10-20(22-13-39-26(31-22)29-14(2)33)30-19-8-16(36-3)6-7-18(19)23/h5-8,10,13,15,17,21,28H,1,9,11-12H2,2-4H3,(H,32,34)(H,29,31,33)/t15-,17?,21-,27+/m0/s1.

What are the key properties of cis-methyl (1R,2R)-1-[[(2S)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

cis-methyl (1R,2R)-1-[[(2S)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate has a molecular weight of 551.63 g/mol, XLogP of 2.67, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for cis-methyl (1R,2R)-1-[[(2S)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate is sourced from PubChem (CID 59963749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).