tert-butyl (2S)-2-[[5-[4-(2-phenylmethoxyethyl)piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;tris(3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-[4-(2-phenylmethoxyethyl)piperidin-1-yl]pyridine)

C104H146N12O10 — CID 158160656

About tert-butyl (2S)-2-[[5-[4-(2-phenylmethoxyethyl)piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;tris(3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-[4-(2-phenylmethoxyethyl)piperidin-1-yl]pyridine)

tert-butyl (2S)-2-[[5-[4-(2-phenylmethoxyethyl)piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;tris(3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-[4-(2-phenylmethoxyethyl)piperidin-1-yl]pyridine) (PubChem CID 158160656) has the molecular formula C104H146N12O10 and a molecular weight of 1724.39 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[5-[4-(2-phenylmethoxyethyl)piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;tris(3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-[4-(2-phenylmethoxyethyl)piperidin-1-yl]pyridine).

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[5-[4-(2-phenylmethoxyethyl)piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;tris(3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-[4-(2-phenylmethoxyethyl)piperidin-1-yl]pyridine)
• PubChem CID: 158160656
• Molecular Formula: C104H146N12O10
• Molecular Weight: 1724.39 g/mol
• Exact Mass: 1723.13
• IUPAC Name: tert-butyl (2S)-2-[[5-[4-(2-phenylmethoxyethyl)piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;tris(3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-[4-(2-phenylmethoxyethyl)piperidin-1-yl]pyridine)
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1COc1cncc(N2CCC(CCOCc3ccccc3)CC2)c1.CN1CCC[C@H]1COc1cncc(N2CCC(CCOCc3ccccc3)CC2)c1.CN1CCC[C@H]1COc1cncc(N2CCC(CCOCc3ccccc3)CC2)c1.CN1CCC[C@H]1COc1cncc(N2CCC(CCOCc3ccccc3)CC2)c1
• InChI: InChI=1S/C29H41N3O4.3C25H35N3O2/c1-29(2,3)36-28(33)32-14-7-10-25(32)22-35-27-18-26(19-30-20-27)31-15-11-23(12-16-31)13-17-34-21-24-8-5-4-6-9-24;3*1-27-12-5-8-23(27)20-30-25-16-24(17-26-18-25)28-13-9-21(10-14-28)11-15-29-19-22-6-3-2-4-7-22/h4-6,8-9,18-20,23,25H,7,10-17,21-22H2,1-3H3;3*2-4,6-7,16-18,21,23H,5,8-15,19-20H2,1H3/t25-;3*23-/m0000/s1
• InChIKey: FWFPRKMSWISDFS-GERQRCTLSA-N
• XLogP: 18.82
• TPSA: 177.62 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 36
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1724.39
LogP ≤ 5	18.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[5-[4-(2-phenylmethoxyethyl)piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;tris(3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-[4-(2-phenylmethoxyethyl)piperidin-1-yl]pyridine)?

The IUPAC name of tert-butyl (2S)-2-[[5-[4-(2-phenylmethoxyethyl)piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;tris(3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-[4-(2-phenylmethoxyethyl)piperidin-1-yl]pyridine) (CID 158160656) is tert-butyl (2S)-2-[[5-[4-(2-phenylmethoxyethyl)piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;tris(3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-[4-(2-phenylmethoxyethyl)piperidin-1-yl]pyridine).

What is the SMILES notation for tert-butyl (2S)-2-[[5-[4-(2-phenylmethoxyethyl)piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;tris(3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-[4-(2-phenylmethoxyethyl)piperidin-1-yl]pyridine)?

The canonical SMILES for tert-butyl (2S)-2-[[5-[4-(2-phenylmethoxyethyl)piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;tris(3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-[4-(2-phenylmethoxyethyl)piperidin-1-yl]pyridine) is CC(C)(C)OC(=O)N1CCC[C@H]1COc1cncc(N2CCC(CCOCc3ccccc3)CC2)c1.CN1CCC[C@H]1COc1cncc(N2CCC(CCOCc3ccccc3)CC2)c1.CN1CCC[C@H]1COc1cncc(N2CCC(CCOCc3ccccc3)CC2)c1.CN1CCC[C@H]1COc1cncc(N2CCC(CCOCc3ccccc3)CC2)c1.

What is the InChIKey of tert-butyl (2S)-2-[[5-[4-(2-phenylmethoxyethyl)piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;tris(3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-[4-(2-phenylmethoxyethyl)piperidin-1-yl]pyridine)?

The InChIKey is FWFPRKMSWISDFS-GERQRCTLSA-N. The full InChI is InChI=1S/C29H41N3O4.3C25H35N3O2/c1-29(2,3)36-28(33)32-14-7-10-25(32)22-35-27-18-26(19-30-20-27)31-15-11-23(12-16-31)13-17-34-21-24-8-5-4-6-9-24;3*1-27-12-5-8-23(27)20-30-25-16-24(17-26-18-25)28-13-9-21(10-14-28)11-15-29-19-22-6-3-2-4-7-22/h4-6,8-9,18-20,23,25H,7,10-17,21-22H2,1-3H3;3*2-4,6-7,16-18,21,23H,5,8-15,19-20H2,1H3/t25-;3*23-/m0000/s1.

What are the key properties of tert-butyl (2S)-2-[[5-[4-(2-phenylmethoxyethyl)piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;tris(3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-[4-(2-phenylmethoxyethyl)piperidin-1-yl]pyridine)?

tert-butyl (2S)-2-[[5-[4-(2-phenylmethoxyethyl)piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;tris(3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-[4-(2-phenylmethoxyethyl)piperidin-1-yl]pyridine) has a molecular weight of 1724.39 g/mol, XLogP of 18.82, 36 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[5-[4-(2-phenylmethoxyethyl)piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;tris(3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-[4-(2-phenylmethoxyethyl)piperidin-1-yl]pyridine) is sourced from PubChem (CID 158160656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).