tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-[(3,5-dimethoxyphenyl)methoxy]-5-hydroxyphenyl]piperidine-1-carboxylate

C41H51N3O10 — CID 58005868

About tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-[(3,5-dimethoxyphenyl)methoxy]-5-hydroxyphenyl]piperidine-1-carboxylate

tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-[(3,5-dimethoxyphenyl)methoxy]-5-hydroxyphenyl]piperidine-1-carboxylate (PubChem CID 58005868) has the molecular formula C41H51N3O10 and a molecular weight of 745.87 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-[(3,5-dimethoxyphenyl)methoxy]-5-hydroxyphenyl]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-[(3,5-dimethoxyphenyl)methoxy]-5-hydroxyphenyl]piperidine-1-carboxylate
• PubChem CID: 58005868
• Molecular Formula: C41H51N3O10
• Molecular Weight: 745.87 g/mol
• Exact Mass: 745.36
• IUPAC Name: tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-[(3,5-dimethoxyphenyl)methoxy]-5-hydroxyphenyl]piperidine-1-carboxylate
• SMILES: COCCCN1C(=O)COc2ccc(N(C(=O)[C@H]3CN(C(=O)OC(C)(C)C)CC[C@@H]3c3cc(O)cc(OCc4cc(OC)cc(OC)c4)c3)C3CC3)cc21
• InChI: InChI=1S/C41H51N3O10/c1-41(2,3)54-40(48)42-14-12-34(27-18-30(45)21-33(19-27)52-24-26-16-31(50-5)22-32(17-26)51-6)35(23-42)39(47)44(28-8-9-28)29-10-11-37-36(20-29)43(13-7-15-49-4)38(46)25-53-37/h10-11,16-22,28,34-35,45H,7-9,12-15,23-25H2,1-6H3/t34-,35+/m1/s1
• InChIKey: DCYBLGKMOKADKK-GPOMZPHUSA-N
• XLogP: 6.29
• TPSA: 136.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.87
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[(3,5-dimethoxyphenyl)methoxy]-5-hydroxyphenyl]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-[(3,5-dimethoxyphenyl)methoxy]-5-hydroxyphenyl]piperidine-1-carboxylate (CID 58005868) is tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-[(3,5-dimethoxyphenyl)methoxy]-5-hydroxyphenyl]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-[(3,5-dimethoxyphenyl)methoxy]-5-hydroxyphenyl]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-[(3,5-dimethoxyphenyl)methoxy]-5-hydroxyphenyl]piperidine-1-carboxylate is COCCCN1C(=O)COc2ccc(N(C(=O)[C@H]3CN(C(=O)OC(C)(C)C)CC[C@@H]3c3cc(O)cc(OCc4cc(OC)cc(OC)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-[(3,5-dimethoxyphenyl)methoxy]-5-hydroxyphenyl]piperidine-1-carboxylate?

The InChIKey is DCYBLGKMOKADKK-GPOMZPHUSA-N. The full InChI is InChI=1S/C41H51N3O10/c1-41(2,3)54-40(48)42-14-12-34(27-18-30(45)21-33(19-27)52-24-26-16-31(50-5)22-32(17-26)51-6)35(23-42)39(47)44(28-8-9-28)29-10-11-37-36(20-29)43(13-7-15-49-4)38(46)25-53-37/h10-11,16-22,28,34-35,45H,7-9,12-15,23-25H2,1-6H3/t34-,35+/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-[(3,5-dimethoxyphenyl)methoxy]-5-hydroxyphenyl]piperidine-1-carboxylate?

tert-butyl (3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-[(3,5-dimethoxyphenyl)methoxy]-5-hydroxyphenyl]piperidine-1-carboxylate has a molecular weight of 745.87 g/mol, XLogP of 6.29, 13 rotatable bonds, 1 hydrogen bond donors, and 10 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-[(3,5-dimethoxyphenyl)methoxy]-5-hydroxyphenyl]piperidine-1-carboxylate is sourced from PubChem (CID 58005868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).