N-[(3R,6R)-6-[2-[cyclopropyl-(3-hydroxy-3-methylbutanoyl)amino]ethyl]piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide;hydrochloride

C30H50ClN3O6 — CID 68662302

About N-[(3R,6R)-6-[2-[cyclopropyl-(3-hydroxy-3-methylbutanoyl)amino]ethyl]piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide;hydrochloride

N-[(3R,6R)-6-[2-[cyclopropyl-(3-hydroxy-3-methylbutanoyl)amino]ethyl]piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide;hydrochloride (PubChem CID 68662302) has the molecular formula C30H50ClN3O6 and a molecular weight of 584.20 g/mol. Its IUPAC name is N-[(3R,6R)-6-[2-[cyclopropyl-(3-hydroxy-3-methylbutanoyl)amino]ethyl]piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[(3R,6R)-6-[2-[cyclopropyl-(3-hydroxy-3-methylbutanoyl)amino]ethyl]piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide;hydrochloride
• PubChem CID: 68662302
• Molecular Formula: C30H50ClN3O6
• Molecular Weight: 584.20 g/mol
• Exact Mass: 583.34
• IUPAC Name: N-[(3R,6R)-6-[2-[cyclopropyl-(3-hydroxy-3-methylbutanoyl)amino]ethyl]piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide;hydrochloride
• SMILES: COCCCOc1cc(C(=O)N(C(C)C)[C@@H]2CC[C@H](CCN(C(=O)CC(C)(C)O)C3CC3)NC2)ccc1OC.Cl
• InChI: InChI=1S/C30H49N3O6.ClH/c1-21(2)33(29(35)22-8-13-26(38-6)27(18-22)39-17-7-16-37-5)25-10-9-23(31-20-25)14-15-32(24-11-12-24)28(34)19-30(3,4)36;/h8,13,18,21,23-25,31,36H,7,9-12,14-17,19-20H2,1-6H3;1H/t23-,25-;/m1./s1
• InChIKey: IZVZSNAGOVKKEP-ZHEQYFEDSA-N
• XLogP: 4.05
• TPSA: 100.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.20
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3R,6R)-6-[2-[cyclopropyl-(3-hydroxy-3-methylbutanoyl)amino]ethyl]piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide;hydrochloride?

The IUPAC name of N-[(3R,6R)-6-[2-[cyclopropyl-(3-hydroxy-3-methylbutanoyl)amino]ethyl]piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide;hydrochloride (CID 68662302) is N-[(3R,6R)-6-[2-[cyclopropyl-(3-hydroxy-3-methylbutanoyl)amino]ethyl]piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide;hydrochloride.

What is the SMILES notation for N-[(3R,6R)-6-[2-[cyclopropyl-(3-hydroxy-3-methylbutanoyl)amino]ethyl]piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide;hydrochloride?

The canonical SMILES for N-[(3R,6R)-6-[2-[cyclopropyl-(3-hydroxy-3-methylbutanoyl)amino]ethyl]piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide;hydrochloride is COCCCOc1cc(C(=O)N(C(C)C)[C@@H]2CC[C@H](CCN(C(=O)CC(C)(C)O)C3CC3)NC2)ccc1OC.Cl.

What is the InChIKey of N-[(3R,6R)-6-[2-[cyclopropyl-(3-hydroxy-3-methylbutanoyl)amino]ethyl]piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide;hydrochloride?

The InChIKey is IZVZSNAGOVKKEP-ZHEQYFEDSA-N. The full InChI is InChI=1S/C30H49N3O6.ClH/c1-21(2)33(29(35)22-8-13-26(38-6)27(18-22)39-17-7-16-37-5)25-10-9-23(31-20-25)14-15-32(24-11-12-24)28(34)19-30(3,4)36;/h8,13,18,21,23-25,31,36H,7,9-12,14-17,19-20H2,1-6H3;1H/t23-,25-;/m1./s1.

What are the key properties of N-[(3R,6R)-6-[2-[cyclopropyl-(3-hydroxy-3-methylbutanoyl)amino]ethyl]piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide;hydrochloride?

N-[(3R,6R)-6-[2-[cyclopropyl-(3-hydroxy-3-methylbutanoyl)amino]ethyl]piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide;hydrochloride has a molecular weight of 584.20 g/mol, XLogP of 4.05, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,6R)-6-[2-[cyclopropyl-(3-hydroxy-3-methylbutanoyl)amino]ethyl]piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide;hydrochloride is sourced from PubChem (CID 68662302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).