cis-ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-[(2-pyridin-3-ylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate

C29H27N3O5 — CID 44581112

About cis-ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-[(2-pyridin-3-ylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate

cis-ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-[(2-pyridin-3-ylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate (PubChem CID 44581112) has the molecular formula C29H27N3O5 and a molecular weight of 497.55 g/mol. Its IUPAC name is cis-ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-[(2-pyridin-3-ylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: cis-ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-[(2-pyridin-3-ylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate
• PubChem CID: 44581112
• Molecular Formula: C29H27N3O5
• Molecular Weight: 497.55 g/mol
• Exact Mass: 497.20
• IUPAC Name: cis-ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-[(2-pyridin-3-ylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate
• SMILES: CCOC(=O)[C@@]1(Cc2ccc(OCc3cc(-c4cccnc4)nc4ccccc34)cc2)C[C@@H]1C(=O)NO
• InChI: InChI=1S/C29H27N3O5/c1-2-36-28(34)29(16-24(29)27(33)32-35)15-19-9-11-22(12-10-19)37-18-21-14-26(20-6-5-13-30-17-20)31-25-8-4-3-7-23(21)25/h3-14,17,24,35H,2,15-16,18H2,1H3,(H,32,33)/t24-,29+/m1/s1
• InChIKey: BDVFOWBSUKDWDA-GIGWZHCTSA-N
• XLogP: 4.49
• TPSA: 110.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.55
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-[(2-pyridin-3-ylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate?

The IUPAC name of cis-ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-[(2-pyridin-3-ylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate (CID 44581112) is cis-ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-[(2-pyridin-3-ylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate.

What is the SMILES notation for cis-ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-[(2-pyridin-3-ylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate?

The canonical SMILES for cis-ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-[(2-pyridin-3-ylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate is CCOC(=O)[C@@]1(Cc2ccc(OCc3cc(-c4cccnc4)nc4ccccc34)cc2)C[C@@H]1C(=O)NO.

What is the InChIKey of cis-ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-[(2-pyridin-3-ylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate?

The InChIKey is BDVFOWBSUKDWDA-GIGWZHCTSA-N. The full InChI is InChI=1S/C29H27N3O5/c1-2-36-28(34)29(16-24(29)27(33)32-35)15-19-9-11-22(12-10-19)37-18-21-14-26(20-6-5-13-30-17-20)31-25-8-4-3-7-23(21)25/h3-14,17,24,35H,2,15-16,18H2,1H3,(H,32,33)/t24-,29+/m1/s1.

What are the key properties of cis-ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-[(2-pyridin-3-ylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate?

cis-ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-[(2-pyridin-3-ylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate has a molecular weight of 497.55 g/mol, XLogP of 4.49, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cis-ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-[(2-pyridin-3-ylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 44581112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).