tert-butyl (3R,5S)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3,5-bis(pyridin-4-ylmethoxy)piperidine-1-carboxylate

C39H47N3O7 — CID 57120380

About tert-butyl (3R,5S)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3,5-bis(pyridin-4-ylmethoxy)piperidine-1-carboxylate

tert-butyl (3R,5S)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3,5-bis(pyridin-4-ylmethoxy)piperidine-1-carboxylate (PubChem CID 57120380) has the molecular formula C39H47N3O7 and a molecular weight of 669.82 g/mol. Its IUPAC name is tert-butyl (3R,5S)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3,5-bis(pyridin-4-ylmethoxy)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R,5S)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3,5-bis(pyridin-4-ylmethoxy)piperidine-1-carboxylate
• PubChem CID: 57120380
• Molecular Formula: C39H47N3O7
• Molecular Weight: 669.82 g/mol
• Exact Mass: 669.34
• IUPAC Name: tert-butyl (3R,5S)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3,5-bis(pyridin-4-ylmethoxy)piperidine-1-carboxylate
• SMILES: COc1ccccc1COCCCOc1ccc(C2[C@@H](OCc3ccncc3)CN(C(=O)OC(C)(C)C)C[C@H]2OCc2ccncc2)cc1
• InChI: InChI=1S/C39H47N3O7/c1-39(2,3)49-38(43)42-24-35(47-26-29-14-18-40-19-15-29)37(36(25-42)48-27-30-16-20-41-21-17-30)31-10-12-33(13-11-31)46-23-7-22-45-28-32-8-5-6-9-34(32)44-4/h5-6,8-21,35-37H,7,22-28H2,1-4H3/t35-,36+,37?
• InChIKey: JKVZQPXALDRJPW-VUIRNMKQSA-N
• XLogP: 6.98
• TPSA: 101.47 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.82
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	0
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,5S)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3,5-bis(pyridin-4-ylmethoxy)piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R,5S)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3,5-bis(pyridin-4-ylmethoxy)piperidine-1-carboxylate (CID 57120380) is tert-butyl (3R,5S)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3,5-bis(pyridin-4-ylmethoxy)piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R,5S)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3,5-bis(pyridin-4-ylmethoxy)piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R,5S)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3,5-bis(pyridin-4-ylmethoxy)piperidine-1-carboxylate is COc1ccccc1COCCCOc1ccc(C2[C@@H](OCc3ccncc3)CN(C(=O)OC(C)(C)C)C[C@H]2OCc2ccncc2)cc1.

What is the InChIKey of tert-butyl (3R,5S)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3,5-bis(pyridin-4-ylmethoxy)piperidine-1-carboxylate?

The InChIKey is JKVZQPXALDRJPW-VUIRNMKQSA-N. The full InChI is InChI=1S/C39H47N3O7/c1-39(2,3)49-38(43)42-24-35(47-26-29-14-18-40-19-15-29)37(36(25-42)48-27-30-16-20-41-21-17-30)31-10-12-33(13-11-31)46-23-7-22-45-28-32-8-5-6-9-34(32)44-4/h5-6,8-21,35-37H,7,22-28H2,1-4H3/t35-,36+,37?.

What are the key properties of tert-butyl (3R,5S)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3,5-bis(pyridin-4-ylmethoxy)piperidine-1-carboxylate?

tert-butyl (3R,5S)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3,5-bis(pyridin-4-ylmethoxy)piperidine-1-carboxylate has a molecular weight of 669.82 g/mol, XLogP of 6.98, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,5S)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3,5-bis(pyridin-4-ylmethoxy)piperidine-1-carboxylate is sourced from PubChem (CID 57120380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).