prop-2-enyl (1R,4S)-4-[4-[(2-methoxypyridine-3-carbonyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate

C33H35N3O5 — CID 58025581

About prop-2-enyl (1R,4S)-4-[4-[(2-methoxypyridine-3-carbonyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate

prop-2-enyl (1R,4S)-4-[4-[(2-methoxypyridine-3-carbonyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate (PubChem CID 58025581) has the molecular formula C33H35N3O5 and a molecular weight of 553.66 g/mol. Its IUPAC name is prop-2-enyl (1R,4S)-4-[4-[(2-methoxypyridine-3-carbonyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (1R,4S)-4-[4-[(2-methoxypyridine-3-carbonyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
• PubChem CID: 58025581
• Molecular Formula: C33H35N3O5
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.26
• IUPAC Name: prop-2-enyl (1R,4S)-4-[4-[(2-methoxypyridine-3-carbonyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
• SMILES: C=CCOC(=O)[C@@]1(c2ccccc2)CC[C@H](C(=O)N2CCC(NC(=O)c3cccnc3OC)CC2)c2ccccc21
• InChI: InChI=1S/C33H35N3O5/c1-3-22-41-32(39)33(23-10-5-4-6-11-23)18-15-26(25-12-7-8-14-28(25)33)31(38)36-20-16-24(17-21-36)35-29(37)27-13-9-19-34-30(27)40-2/h3-14,19,24,26H,1,15-18,20-22H2,2H3,(H,35,37)/t26-,33+/m0/s1
• InChIKey: UAWOEGQHEMZYEO-OOOSNSGVSA-N
• XLogP: 4.40
• TPSA: 97.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (1R,4S)-4-[4-[(2-methoxypyridine-3-carbonyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate?

The IUPAC name of prop-2-enyl (1R,4S)-4-[4-[(2-methoxypyridine-3-carbonyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate (CID 58025581) is prop-2-enyl (1R,4S)-4-[4-[(2-methoxypyridine-3-carbonyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate.

What is the SMILES notation for prop-2-enyl (1R,4S)-4-[4-[(2-methoxypyridine-3-carbonyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate?

The canonical SMILES for prop-2-enyl (1R,4S)-4-[4-[(2-methoxypyridine-3-carbonyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate is C=CCOC(=O)[C@@]1(c2ccccc2)CC[C@H](C(=O)N2CCC(NC(=O)c3cccnc3OC)CC2)c2ccccc21.

What is the InChIKey of prop-2-enyl (1R,4S)-4-[4-[(2-methoxypyridine-3-carbonyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate?

The InChIKey is UAWOEGQHEMZYEO-OOOSNSGVSA-N. The full InChI is InChI=1S/C33H35N3O5/c1-3-22-41-32(39)33(23-10-5-4-6-11-23)18-15-26(25-12-7-8-14-28(25)33)31(38)36-20-16-24(17-21-36)35-29(37)27-13-9-19-34-30(27)40-2/h3-14,19,24,26H,1,15-18,20-22H2,2H3,(H,35,37)/t26-,33+/m0/s1.

What are the key properties of prop-2-enyl (1R,4S)-4-[4-[(2-methoxypyridine-3-carbonyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate?

prop-2-enyl (1R,4S)-4-[4-[(2-methoxypyridine-3-carbonyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate has a molecular weight of 553.66 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (1R,4S)-4-[4-[(2-methoxypyridine-3-carbonyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate is sourced from PubChem (CID 58025581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).