cyclohexyl-[(3S)-3-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]pyrrolidin-1-yl]methanone;2-cyclopropyl-1-[(3S)-3-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]pyrrolidin-1-yl]ethanone;6-[[(3R,4R)-4-[4-[2-[(2-methoxyphenyl)methoxy]ethoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine

C102H138N8O16 — CID 160686756

About cyclohexyl-[(3S)-3-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]pyrrolidin-1-yl]methanone;2-cyclopropyl-1-[(3S)-3-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]pyrrolidin-1-yl]ethanone;6-[[(3R,4R)-4-[4-[2-[(2-methoxyphenyl)methoxy]ethoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine

cyclohexyl-[(3S)-3-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]pyrrolidin-1-yl]methanone;2-cyclopropyl-1-[(3S)-3-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]pyrrolidin-1-yl]ethanone;6-[[(3R,4R)-4-[4-[2-[(2-methoxyphenyl)methoxy]ethoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine (PubChem CID 160686756) has the molecular formula C102H138N8O16 and a molecular weight of 1732.27 g/mol. Its IUPAC name is cyclohexyl-[(3S)-3-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]pyrrolidin-1-yl]methanone;2-cyclopropyl-1-[(3S)-3-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]pyrrolidin-1-yl]ethanone;6-[[(3R,4R)-4-[4-[2-[(2-methoxyphenyl)methoxy]ethoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

• Compound Name: cyclohexyl-[(3S)-3-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]pyrrolidin-1-yl]methanone;2-cyclopropyl-1-[(3S)-3-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]pyrrolidin-1-yl]ethanone;6-[[(3R,4R)-4-[4-[2-[(2-methoxyphenyl)methoxy]ethoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine
• PubChem CID: 160686756
• Molecular Formula: C102H138N8O16
• Molecular Weight: 1732.27 g/mol
• Exact Mass: 1731.02
• IUPAC Name: cyclohexyl-[(3S)-3-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]pyrrolidin-1-yl]methanone;2-cyclopropyl-1-[(3S)-3-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]pyrrolidin-1-yl]ethanone;6-[[(3R,4R)-4-[4-[2-[(2-methoxyphenyl)methoxy]ethoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(OCCOCc4ccccc4OC)cc3)cc21.COCCCN1CCOc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(O[C@H]4CCN(C(=O)C5CCCCC5)C4)cc3)cc21.COCCCN1CCOc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(O[C@H]4CCN(C(=O)CC5CC5)C4)cc3)cc21
• InChI: InChI=1S/C35H49N3O5.C34H44N2O6.C33H45N3O5/c1-40-20-5-17-37-19-21-41-33-13-8-26(22-32(33)37)25-42-34-23-36-16-14-31(34)27-9-11-29(12-10-27)43-30-15-18-38(24-30)35(39)28-6-3-2-4-7-28;1-37-18-5-16-36-17-19-41-33-13-8-26(22-31(33)36)24-42-34-23-35-15-14-30(34)27-9-11-29(12-10-27)40-21-20-39-25-28-6-3-4-7-32(28)38-2;1-38-17-2-14-35-16-18-39-31-10-5-25(19-30(31)35)23-40-32-21-34-13-11-29(32)26-6-8-27(9-7-26)41-28-12-15-36(22-28)33(37)20-24-3-4-24/h8-13,22,28,30-31,34,36H,2-7,14-21,23-25H2,1H3;3-4,6-13,22,30,34-35H,5,14-21,23-25H2,1-2H3;5-10,19,24,28-29,32,34H,2-4,11-18,20-23H2,1H3/t30-,31+,34-;30-,34+;28-,29+,32-/m010/s1
• InChIKey: ROWCSRMVTIZEDL-LHUPOKMKSA-N
• XLogP: 14.70
• TPSA: 215.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 38
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1732.27
LogP ≤ 5	14.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[(3S)-3-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]pyrrolidin-1-yl]methanone;2-cyclopropyl-1-[(3S)-3-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]pyrrolidin-1-yl]ethanone;6-[[(3R,4R)-4-[4-[2-[(2-methoxyphenyl)methoxy]ethoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?

The IUPAC name of cyclohexyl-[(3S)-3-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]pyrrolidin-1-yl]methanone;2-cyclopropyl-1-[(3S)-3-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]pyrrolidin-1-yl]ethanone;6-[[(3R,4R)-4-[4-[2-[(2-methoxyphenyl)methoxy]ethoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine (CID 160686756) is cyclohexyl-[(3S)-3-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]pyrrolidin-1-yl]methanone;2-cyclopropyl-1-[(3S)-3-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]pyrrolidin-1-yl]ethanone;6-[[(3R,4R)-4-[4-[2-[(2-methoxyphenyl)methoxy]ethoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine.

What is the SMILES notation for cyclohexyl-[(3S)-3-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]pyrrolidin-1-yl]methanone;2-cyclopropyl-1-[(3S)-3-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]pyrrolidin-1-yl]ethanone;6-[[(3R,4R)-4-[4-[2-[(2-methoxyphenyl)methoxy]ethoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?

The canonical SMILES for cyclohexyl-[(3S)-3-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]pyrrolidin-1-yl]methanone;2-cyclopropyl-1-[(3S)-3-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]pyrrolidin-1-yl]ethanone;6-[[(3R,4R)-4-[4-[2-[(2-methoxyphenyl)methoxy]ethoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine is COCCCN1CCOc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(OCCOCc4ccccc4OC)cc3)cc21.COCCCN1CCOc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(O[C@H]4CCN(C(=O)C5CCCCC5)C4)cc3)cc21.COCCCN1CCOc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(O[C@H]4CCN(C(=O)CC5CC5)C4)cc3)cc21.

What is the InChIKey of cyclohexyl-[(3S)-3-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]pyrrolidin-1-yl]methanone;2-cyclopropyl-1-[(3S)-3-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]pyrrolidin-1-yl]ethanone;6-[[(3R,4R)-4-[4-[2-[(2-methoxyphenyl)methoxy]ethoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?

The InChIKey is ROWCSRMVTIZEDL-LHUPOKMKSA-N. The full InChI is InChI=1S/C35H49N3O5.C34H44N2O6.C33H45N3O5/c1-40-20-5-17-37-19-21-41-33-13-8-26(22-32(33)37)25-42-34-23-36-16-14-31(34)27-9-11-29(12-10-27)43-30-15-18-38(24-30)35(39)28-6-3-2-4-7-28;1-37-18-5-16-36-17-19-41-33-13-8-26(22-31(33)36)24-42-34-23-35-15-14-30(34)27-9-11-29(12-10-27)40-21-20-39-25-28-6-3-4-7-32(28)38-2;1-38-17-2-14-35-16-18-39-31-10-5-25(19-30(31)35)23-40-32-21-34-13-11-29(32)26-6-8-27(9-7-26)41-28-12-15-36(22-28)33(37)20-24-3-4-24/h8-13,22,28,30-31,34,36H,2-7,14-21,23-25H2,1H3;3-4,6-13,22,30,34-35H,5,14-21,23-25H2,1-2H3;5-10,19,24,28-29,32,34H,2-4,11-18,20-23H2,1H3/t30-,31+,34-;30-,34+;28-,29+,32-/m010/s1.

What are the key properties of cyclohexyl-[(3S)-3-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]pyrrolidin-1-yl]methanone;2-cyclopropyl-1-[(3S)-3-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]pyrrolidin-1-yl]ethanone;6-[[(3R,4R)-4-[4-[2-[(2-methoxyphenyl)methoxy]ethoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?

cyclohexyl-[(3S)-3-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]pyrrolidin-1-yl]methanone;2-cyclopropyl-1-[(3S)-3-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]pyrrolidin-1-yl]ethanone;6-[[(3R,4R)-4-[4-[2-[(2-methoxyphenyl)methoxy]ethoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine has a molecular weight of 1732.27 g/mol, XLogP of 14.70, 38 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl-[(3S)-3-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]pyrrolidin-1-yl]methanone;2-cyclopropyl-1-[(3S)-3-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]pyrrolidin-1-yl]ethanone;6-[[(3R,4R)-4-[4-[2-[(2-methoxyphenyl)methoxy]ethoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 160686756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).