N-[1-[(1S,4R)-4-ethynyl-4-phenyl-2,3-dihydro-1H-naphthalene-1-carbonyl]piperidin-4-yl]-1-methyl-2-oxopyridine-3-carboxamide

C31H31N3O3 — CID 143660072

About N-[1-[(1S,4R)-4-ethynyl-4-phenyl-2,3-dihydro-1H-naphthalene-1-carbonyl]piperidin-4-yl]-1-methyl-2-oxopyridine-3-carboxamide

N-[1-[(1S,4R)-4-ethynyl-4-phenyl-2,3-dihydro-1H-naphthalene-1-carbonyl]piperidin-4-yl]-1-methyl-2-oxopyridine-3-carboxamide (PubChem CID 143660072) has the molecular formula C31H31N3O3 and a molecular weight of 493.61 g/mol. Its IUPAC name is N-[1-[(1S,4R)-4-ethynyl-4-phenyl-2,3-dihydro-1H-naphthalene-1-carbonyl]piperidin-4-yl]-1-methyl-2-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(1S,4R)-4-ethynyl-4-phenyl-2,3-dihydro-1H-naphthalene-1-carbonyl]piperidin-4-yl]-1-methyl-2-oxopyridine-3-carboxamide
• PubChem CID: 143660072
• Molecular Formula: C31H31N3O3
• Molecular Weight: 493.61 g/mol
• Exact Mass: 493.24
• IUPAC Name: N-[1-[(1S,4R)-4-ethynyl-4-phenyl-2,3-dihydro-1H-naphthalene-1-carbonyl]piperidin-4-yl]-1-methyl-2-oxopyridine-3-carboxamide
• SMILES: C#C[C@@]1(c2ccccc2)CC[C@H](C(=O)N2CCC(NC(=O)c3cccn(C)c3=O)CC2)c2ccccc21
• InChI: InChI=1S/C31H31N3O3/c1-3-31(22-10-5-4-6-11-22)18-15-25(24-12-7-8-14-27(24)31)30(37)34-20-16-23(17-21-34)32-28(35)26-13-9-19-33(2)29(26)36/h1,4-14,19,23,25H,15-18,20-21H2,2H3,(H,32,35)/t25-,31-/m0/s1
• InChIKey: LEMRYVFZMOWHED-FKAPRUDGSA-N
• XLogP: 3.60
• TPSA: 71.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.61
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[(1S,4R)-4-ethynyl-4-phenyl-2,3-dihydro-1H-naphthalene-1-carbonyl]piperidin-4-yl]-1-methyl-2-oxopyridine-3-carboxamide?

The IUPAC name of N-[1-[(1S,4R)-4-ethynyl-4-phenyl-2,3-dihydro-1H-naphthalene-1-carbonyl]piperidin-4-yl]-1-methyl-2-oxopyridine-3-carboxamide (CID 143660072) is N-[1-[(1S,4R)-4-ethynyl-4-phenyl-2,3-dihydro-1H-naphthalene-1-carbonyl]piperidin-4-yl]-1-methyl-2-oxopyridine-3-carboxamide.

What is the SMILES notation for N-[1-[(1S,4R)-4-ethynyl-4-phenyl-2,3-dihydro-1H-naphthalene-1-carbonyl]piperidin-4-yl]-1-methyl-2-oxopyridine-3-carboxamide?

The canonical SMILES for N-[1-[(1S,4R)-4-ethynyl-4-phenyl-2,3-dihydro-1H-naphthalene-1-carbonyl]piperidin-4-yl]-1-methyl-2-oxopyridine-3-carboxamide is C#C[C@@]1(c2ccccc2)CC[C@H](C(=O)N2CCC(NC(=O)c3cccn(C)c3=O)CC2)c2ccccc21.

What is the InChIKey of N-[1-[(1S,4R)-4-ethynyl-4-phenyl-2,3-dihydro-1H-naphthalene-1-carbonyl]piperidin-4-yl]-1-methyl-2-oxopyridine-3-carboxamide?

The InChIKey is LEMRYVFZMOWHED-FKAPRUDGSA-N. The full InChI is InChI=1S/C31H31N3O3/c1-3-31(22-10-5-4-6-11-22)18-15-25(24-12-7-8-14-27(24)31)30(37)34-20-16-23(17-21-34)32-28(35)26-13-9-19-33(2)29(26)36/h1,4-14,19,23,25H,15-18,20-21H2,2H3,(H,32,35)/t25-,31-/m0/s1.

What are the key properties of N-[1-[(1S,4R)-4-ethynyl-4-phenyl-2,3-dihydro-1H-naphthalene-1-carbonyl]piperidin-4-yl]-1-methyl-2-oxopyridine-3-carboxamide?

N-[1-[(1S,4R)-4-ethynyl-4-phenyl-2,3-dihydro-1H-naphthalene-1-carbonyl]piperidin-4-yl]-1-methyl-2-oxopyridine-3-carboxamide has a molecular weight of 493.61 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(1S,4R)-4-ethynyl-4-phenyl-2,3-dihydro-1H-naphthalene-1-carbonyl]piperidin-4-yl]-1-methyl-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 143660072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).