tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]phenyl]phenyl]piperidine-1-carboxylate

C46H60N4O8 — CID 58005946

About tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]phenyl]phenyl]piperidine-1-carboxylate

tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]phenyl]phenyl]piperidine-1-carboxylate (PubChem CID 58005946) has the molecular formula C46H60N4O8 and a molecular weight of 797.01 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]phenyl]phenyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]phenyl]phenyl]piperidine-1-carboxylate
• PubChem CID: 58005946
• Molecular Formula: C46H60N4O8
• Molecular Weight: 797.01 g/mol
• Exact Mass: 796.44
• IUPAC Name: tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]phenyl]phenyl]piperidine-1-carboxylate
• SMILES: COCCCN1C(=O)COc2ccc(N(C(=O)[C@H]3CN(C(=O)OC(C)(C)C)CC[C@@H]3c3cccc(-c4cccc(OCCCN5CCC(O)CC5)c4)c3)C3CC3)cc21
• InChI: InChI=1S/C46H60N4O8/c1-46(2,3)58-45(54)48-24-19-39(34-11-5-9-32(27-34)33-10-6-12-38(28-33)56-26-7-20-47-22-17-37(51)18-23-47)40(30-48)44(53)50(35-13-14-35)36-15-16-42-41(29-36)49(21-8-25-55-4)43(52)31-57-42/h5-6,9-12,15-16,27-29,35,37,39-40,51H,7-8,13-14,17-26,30-31H2,1-4H3/t39-,40+/m1/s1
• InChIKey: SCOHUPKLEBQGFL-PVXQIPPMSA-N
• XLogP: 6.88
• TPSA: 121.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.01
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]phenyl]phenyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]phenyl]phenyl]piperidine-1-carboxylate (CID 58005946) is tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]phenyl]phenyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]phenyl]phenyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]phenyl]phenyl]piperidine-1-carboxylate is COCCCN1C(=O)COc2ccc(N(C(=O)[C@H]3CN(C(=O)OC(C)(C)C)CC[C@@H]3c3cccc(-c4cccc(OCCCN5CCC(O)CC5)c4)c3)C3CC3)cc21.

What is the InChIKey of tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]phenyl]phenyl]piperidine-1-carboxylate?

The InChIKey is SCOHUPKLEBQGFL-PVXQIPPMSA-N. The full InChI is InChI=1S/C46H60N4O8/c1-46(2,3)58-45(54)48-24-19-39(34-11-5-9-32(27-34)33-10-6-12-38(28-33)56-26-7-20-47-22-17-37(51)18-23-47)40(30-48)44(53)50(35-13-14-35)36-15-16-42-41(29-36)49(21-8-25-55-4)43(52)31-57-42/h5-6,9-12,15-16,27-29,35,37,39-40,51H,7-8,13-14,17-26,30-31H2,1-4H3/t39-,40+/m1/s1.

What are the key properties of tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]phenyl]phenyl]piperidine-1-carboxylate?

tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]phenyl]phenyl]piperidine-1-carboxylate has a molecular weight of 797.01 g/mol, XLogP of 6.88, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]phenyl]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 58005946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).