methyl (3R,4R)-1-(1-benzofuran-2-ylmethyl)-4-[(3S)-3-hydroxy-3-(3-methoxyquinolin-5-yl)propyl]piperidine-3-carboxylate

C29H32N2O5 — CID 69408518

About methyl (3R,4R)-1-(1-benzofuran-2-ylmethyl)-4-[(3S)-3-hydroxy-3-(3-methoxyquinolin-5-yl)propyl]piperidine-3-carboxylate

methyl (3R,4R)-1-(1-benzofuran-2-ylmethyl)-4-[(3S)-3-hydroxy-3-(3-methoxyquinolin-5-yl)propyl]piperidine-3-carboxylate (PubChem CID 69408518) has the molecular formula C29H32N2O5 and a molecular weight of 488.58 g/mol. Its IUPAC name is methyl (3R,4R)-1-(1-benzofuran-2-ylmethyl)-4-[(3S)-3-hydroxy-3-(3-methoxyquinolin-5-yl)propyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3R,4R)-1-(1-benzofuran-2-ylmethyl)-4-[(3S)-3-hydroxy-3-(3-methoxyquinolin-5-yl)propyl]piperidine-3-carboxylate
• PubChem CID: 69408518
• Molecular Formula: C29H32N2O5
• Molecular Weight: 488.58 g/mol
• Exact Mass: 488.23
• IUPAC Name: methyl (3R,4R)-1-(1-benzofuran-2-ylmethyl)-4-[(3S)-3-hydroxy-3-(3-methoxyquinolin-5-yl)propyl]piperidine-3-carboxylate
• SMILES: COC(=O)[C@H]1CN(Cc2cc3ccccc3o2)CC[C@H]1CC[C@H](O)c1cccc2ncc(OC)cc12
• InChI: InChI=1S/C29H32N2O5/c1-34-21-15-24-23(7-5-8-26(24)30-16-21)27(32)11-10-19-12-13-31(18-25(19)29(33)35-2)17-22-14-20-6-3-4-9-28(20)36-22/h3-9,14-16,19,25,27,32H,10-13,17-18H2,1-2H3/t19-,25+,27+/m1/s1
• InChIKey: JHXKWORBDBGUME-KAZGAHJFSA-N
• XLogP: 5.11
• TPSA: 85.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.58
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R)-1-(1-benzofuran-2-ylmethyl)-4-[(3S)-3-hydroxy-3-(3-methoxyquinolin-5-yl)propyl]piperidine-3-carboxylate?

The IUPAC name of methyl (3R,4R)-1-(1-benzofuran-2-ylmethyl)-4-[(3S)-3-hydroxy-3-(3-methoxyquinolin-5-yl)propyl]piperidine-3-carboxylate (CID 69408518) is methyl (3R,4R)-1-(1-benzofuran-2-ylmethyl)-4-[(3S)-3-hydroxy-3-(3-methoxyquinolin-5-yl)propyl]piperidine-3-carboxylate.

What is the SMILES notation for methyl (3R,4R)-1-(1-benzofuran-2-ylmethyl)-4-[(3S)-3-hydroxy-3-(3-methoxyquinolin-5-yl)propyl]piperidine-3-carboxylate?

The canonical SMILES for methyl (3R,4R)-1-(1-benzofuran-2-ylmethyl)-4-[(3S)-3-hydroxy-3-(3-methoxyquinolin-5-yl)propyl]piperidine-3-carboxylate is COC(=O)[C@H]1CN(Cc2cc3ccccc3o2)CC[C@H]1CC[C@H](O)c1cccc2ncc(OC)cc12.

What is the InChIKey of methyl (3R,4R)-1-(1-benzofuran-2-ylmethyl)-4-[(3S)-3-hydroxy-3-(3-methoxyquinolin-5-yl)propyl]piperidine-3-carboxylate?

The InChIKey is JHXKWORBDBGUME-KAZGAHJFSA-N. The full InChI is InChI=1S/C29H32N2O5/c1-34-21-15-24-23(7-5-8-26(24)30-16-21)27(32)11-10-19-12-13-31(18-25(19)29(33)35-2)17-22-14-20-6-3-4-9-28(20)36-22/h3-9,14-16,19,25,27,32H,10-13,17-18H2,1-2H3/t19-,25+,27+/m1/s1.

What are the key properties of methyl (3R,4R)-1-(1-benzofuran-2-ylmethyl)-4-[(3S)-3-hydroxy-3-(3-methoxyquinolin-5-yl)propyl]piperidine-3-carboxylate?

methyl (3R,4R)-1-(1-benzofuran-2-ylmethyl)-4-[(3S)-3-hydroxy-3-(3-methoxyquinolin-5-yl)propyl]piperidine-3-carboxylate has a molecular weight of 488.58 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,4R)-1-(1-benzofuran-2-ylmethyl)-4-[(3S)-3-hydroxy-3-(3-methoxyquinolin-5-yl)propyl]piperidine-3-carboxylate is sourced from PubChem (CID 69408518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).