N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-3-carboxamide

C27H33N5O3 — CID 46275103

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-3-carboxamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-3-carboxamide (PubChem CID 46275103) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-3-carboxamide
• PubChem CID: 46275103
• Molecular Formula: C27H33N5O3
• Molecular Weight: 475.59 g/mol
• Exact Mass: 475.26
• IUPAC Name: N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-3-carboxamide
• SMILES: COc1ccc(-c2noc(N3CCCC(C(=O)NCCCN4CCc5ccccc5C4)C3)n2)cc1
• InChI: InChI=1S/C27H33N5O3/c1-34-24-11-9-21(10-12-24)25-29-27(35-30-25)32-16-4-8-23(19-32)26(33)28-14-5-15-31-17-13-20-6-2-3-7-22(20)18-31/h2-3,6-7,9-12,23H,4-5,8,13-19H2,1H3,(H,28,33)
• InChIKey: LCCYQMAMXHVREE-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 83.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.59
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
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-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-3-carboxamide?

The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-3-carboxamide (CID 46275103) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-3-carboxamide.

What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-3-carboxamide?

The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-3-carboxamide is COc1ccc(-c2noc(N3CCCC(C(=O)NCCCN4CCc5ccccc5C4)C3)n2)cc1.

What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-3-carboxamide?

The InChIKey is LCCYQMAMXHVREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3/c1-34-24-11-9-21(10-12-24)25-29-27(35-30-25)32-16-4-8-23(19-32)26(33)28-14-5-15-31-17-13-20-6-2-3-7-22(20)18-31/h2-3,6-7,9-12,23H,4-5,8,13-19H2,1H3,(H,28,33).

What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-3-carboxamide?

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-3-carboxamide has a molecular weight of 475.59 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-3-carboxamide is sourced from PubChem (CID 46275103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).