Tert-butyl (3R)-3-[[5-(3-methoxypropoxy)-4-propan-2-yloxy-2-propylbenzoyl]-propan-2-ylamino]piperidine-1-carboxylate;5-(3-methoxypropoxy)-N-[(3R)-piperidin-3-yl]-N-propan-2-yl-4-propan-2-yloxy-2-propylbenzamide;hydrochloride

C₅₅H₉₃ClN₄O₁₀ — CID 159549177

About Tert-butyl (3R)-3-[[5-(3-methoxypropoxy)-4-propan-2-yloxy-2-propylbenzoyl]-propan-2-ylamino]piperidine-1-carboxylate;5-(3-methoxypropoxy)-N-[(3R)-piperidin-3-yl]-N-propan-2-yl-4-propan-2-yloxy-2-propylbenzamide;hydrochloride

Tert-butyl (3R)-3-[[5-(3-methoxypropoxy)-4-propan-2-yloxy-2-propylbenzoyl]-propan-2-ylamino]piperidine-1-carboxylate;5-(3-methoxypropoxy)-N-[(3R)-piperidin-3-yl]-N-propan-2-yl-4-propan-2-yloxy-2-propylbenzamide;hydrochloride (PubChem CID 159549177) has the molecular formula C₅₅H₉₃ClN₄O₁₀ and a molecular weight of 1005.82 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[5-(3-methoxypropoxy)-4-propan-2-yloxy-2-propylbenzoyl]-propan-2-ylamino]piperidine-1-carboxylate;5-(3-methoxypropoxy)-N-[(3R)-piperidin-3-yl]-N-propan-2-yl-4-propan-2-yloxy-2-propylbenzamide;hydrochloride.

Molecular Properties

• Compound Name: Tert-butyl (3R)-3-[[5-(3-methoxypropoxy)-4-propan-2-yloxy-2-propylbenzoyl]-propan-2-ylamino]piperidine-1-carboxylate;5-(3-methoxypropoxy)-N-[(3R)-piperidin-3-yl]-N-propan-2-yl-4-propan-2-yloxy-2-propylbenzamide;hydrochloride
• PubChem CID: 159549177
• Molecular Formula: C₅₅H₉₃ClN₄O₁₀
• Molecular Weight: 1005.82 g/mol
• Exact Mass: 1004.66
• IUPAC Name: tert-butyl (3R)-3-[[5-(3-methoxypropoxy)-4-propan-2-yloxy-2-propylbenzoyl]-propan-2-ylamino]piperidine-1-carboxylate;5-(3-methoxypropoxy)-N-[(3R)-piperidin-3-yl]-N-propan-2-yl-4-propan-2-yloxy-2-propylbenzamide;hydrochloride
• SMILES: CCCc1cc(OC(C)C)c(OCCCOC)cc1C(=O)N(C(C)C)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.CCCc1cc(OC(C)C)c(OCCCOC)cc1C(=O)N(C(C)C)[C@@H]1CCCNC1.Cl
• InChI: InChI=1S/C30H50N2O6.C25H42N2O4.ClH/c1-10-13-23-18-27(37-22(4)5)26(36-17-12-16-35-9)19-25(23)28(33)32(21(2)3)24-14-11-15-31(20-24)29(34)38-30(6,7)8;1-7-10-20-15-24(31-19(4)5)23(30-14-9-13-29-6)16-22(20)25(28)27(18(2)3)21-11-8-12-26-17-21;/h18-19,21-22,24H,10-17,20H2,1-9H3;15-16,18-19,21,26H,7-14,17H2,1-6H3;1H/t24-;21-;/m11./s1
• InChIKey: IAJXZYQRLHJQGG-PHFMBFLQSA-N
• XLogP: 10.96
• TPSA: 137.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1005.82
LogP ≤ 5	10.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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)-3-[[5-(3-methoxypropoxy)-4-propan-2-yloxy-2-propylbenzoyl]-propan-2-ylamino]piperidine-1-carboxylate;5-(3-methoxypropoxy)-N-[(3R)-piperidin-3-yl]-N-propan-2-yl-4-propan-2-yloxy-2-propylbenzamide;hydrochloride?

The IUPAC name of Tert-butyl (3R)-3-[[5-(3-methoxypropoxy)-4-propan-2-yloxy-2-propylbenzoyl]-propan-2-ylamino]piperidine-1-carboxylate;5-(3-methoxypropoxy)-N-[(3R)-piperidin-3-yl]-N-propan-2-yl-4-propan-2-yloxy-2-propylbenzamide;hydrochloride (CID 159549177) is tert-butyl (3R)-3-[[5-(3-methoxypropoxy)-4-propan-2-yloxy-2-propylbenzoyl]-propan-2-ylamino]piperidine-1-carboxylate;5-(3-methoxypropoxy)-N-[(3R)-piperidin-3-yl]-N-propan-2-yl-4-propan-2-yloxy-2-propylbenzamide;hydrochloride.

What is the SMILES notation for Tert-butyl (3R)-3-[[5-(3-methoxypropoxy)-4-propan-2-yloxy-2-propylbenzoyl]-propan-2-ylamino]piperidine-1-carboxylate;5-(3-methoxypropoxy)-N-[(3R)-piperidin-3-yl]-N-propan-2-yl-4-propan-2-yloxy-2-propylbenzamide;hydrochloride?

The canonical SMILES for Tert-butyl (3R)-3-[[5-(3-methoxypropoxy)-4-propan-2-yloxy-2-propylbenzoyl]-propan-2-ylamino]piperidine-1-carboxylate;5-(3-methoxypropoxy)-N-[(3R)-piperidin-3-yl]-N-propan-2-yl-4-propan-2-yloxy-2-propylbenzamide;hydrochloride is CCCc1cc(OC(C)C)c(OCCCOC)cc1C(=O)N(C(C)C)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.CCCc1cc(OC(C)C)c(OCCCOC)cc1C(=O)N(C(C)C)[C@@H]1CCCNC1.Cl.

What is the InChIKey of Tert-butyl (3R)-3-[[5-(3-methoxypropoxy)-4-propan-2-yloxy-2-propylbenzoyl]-propan-2-ylamino]piperidine-1-carboxylate;5-(3-methoxypropoxy)-N-[(3R)-piperidin-3-yl]-N-propan-2-yl-4-propan-2-yloxy-2-propylbenzamide;hydrochloride?

The InChIKey is IAJXZYQRLHJQGG-PHFMBFLQSA-N. The full InChI is InChI=1S/C30H50N2O6.C25H42N2O4.ClH/c1-10-13-23-18-27(37-22(4)5)26(36-17-12-16-35-9)19-25(23)28(33)32(21(2)3)24-14-11-15-31(20-24)29(34)38-30(6,7)8;1-7-10-20-15-24(31-19(4)5)23(30-14-9-13-29-6)16-22(20)25(28)27(18(2)3)21-11-8-12-26-17-21;/h18-19,21-22,24H,10-17,20H2,1-9H3;15-16,18-19,21,26H,7-14,17H2,1-6H3;1H/t24-;21-;/m11./s1.

What are the key properties of Tert-butyl (3R)-3-[[5-(3-methoxypropoxy)-4-propan-2-yloxy-2-propylbenzoyl]-propan-2-ylamino]piperidine-1-carboxylate;5-(3-methoxypropoxy)-N-[(3R)-piperidin-3-yl]-N-propan-2-yl-4-propan-2-yloxy-2-propylbenzamide;hydrochloride?

Tert-butyl (3R)-3-[[5-(3-methoxypropoxy)-4-propan-2-yloxy-2-propylbenzoyl]-propan-2-ylamino]piperidine-1-carboxylate;5-(3-methoxypropoxy)-N-[(3R)-piperidin-3-yl]-N-propan-2-yl-4-propan-2-yloxy-2-propylbenzamide;hydrochloride has a molecular weight of 1005.82 g/mol, XLogP of 10.96, 24 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl (3R)-3-[[5-(3-methoxypropoxy)-4-propan-2-yloxy-2-propylbenzoyl]-propan-2-ylamino]piperidine-1-carboxylate;5-(3-methoxypropoxy)-N-[(3R)-piperidin-3-yl]-N-propan-2-yl-4-propan-2-yloxy-2-propylbenzamide;hydrochloride is sourced from PubChem (CID 159549177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159549177 — identifiers, structure, computed properties (public domain)

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