3-[[(10R)-7-[(2S)-4-[(2-cyclopropyl-2-oxoethyl)amino]-2-phenylpiperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one;nickel

C37H44N5NiO3- — CID 167460293

About 3-[[(10R)-7-[(2S)-4-[(2-cyclopropyl-2-oxoethyl)amino]-2-phenylpiperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one;nickel

3-[[(10R)-7-[(2S)-4-[(2-cyclopropyl-2-oxoethyl)amino]-2-phenylpiperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one;nickel (PubChem CID 167460293) has the molecular formula C37H44N5NiO3- and a molecular weight of 665.48 g/mol. Its IUPAC name is 3-[[(10R)-7-[(2S)-4-[(2-cyclopropyl-2-oxoethyl)amino]-2-phenylpiperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one;nickel.

Molecular Properties

• Compound Name: 3-[[(10R)-7-[(2S)-4-[(2-cyclopropyl-2-oxoethyl)amino]-2-phenylpiperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one;nickel
• PubChem CID: 167460293
• Molecular Formula: C37H44N5NiO3-
• Molecular Weight: 665.48 g/mol
• Exact Mass: 664.28
• IUPAC Name: 3-[[(10R)-7-[(2S)-4-[(2-cyclopropyl-2-oxoethyl)amino]-2-phenylpiperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one;nickel
• SMILES: O=C(CNC1CCN(C(=O)N2CC[C@@H](Cn3cnc(-c4ccccc4)cc3=O)C3(CCCC3)C2)[C@H](c2ccccc2)C1)[C-]1CC1.[Ni]
• InChI: InChI=1S/C37H44N5O3.Ni/c43-34(29-13-14-29)23-38-31-16-20-42(33(21-31)28-11-5-2-6-12-28)36(45)40-19-15-30(37(25-40)17-7-8-18-37)24-41-26-39-32(22-35(41)44)27-9-3-1-4-10-27;/h1-6,9-12,22,26,30-31,33,38H,7-8,13-21,23-25H2;/q-1;/t30-,31?,33-;/m0./s1
• InChIKey: OJRWMZMPWZFIFJ-JSXGZSNSSA-N
• XLogP: 5.64
• TPSA: 87.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.48
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(10R)-7-[(2S)-4-[(2-cyclopropyl-2-oxoethyl)amino]-2-phenylpiperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one;nickel?

The IUPAC name of 3-[[(10R)-7-[(2S)-4-[(2-cyclopropyl-2-oxoethyl)amino]-2-phenylpiperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one;nickel (CID 167460293) is 3-[[(10R)-7-[(2S)-4-[(2-cyclopropyl-2-oxoethyl)amino]-2-phenylpiperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one;nickel.

What is the SMILES notation for 3-[[(10R)-7-[(2S)-4-[(2-cyclopropyl-2-oxoethyl)amino]-2-phenylpiperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one;nickel?

The canonical SMILES for 3-[[(10R)-7-[(2S)-4-[(2-cyclopropyl-2-oxoethyl)amino]-2-phenylpiperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one;nickel is O=C(CNC1CCN(C(=O)N2CC[C@@H](Cn3cnc(-c4ccccc4)cc3=O)C3(CCCC3)C2)[C@H](c2ccccc2)C1)[C-]1CC1.[Ni].

What is the InChIKey of 3-[[(10R)-7-[(2S)-4-[(2-cyclopropyl-2-oxoethyl)amino]-2-phenylpiperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one;nickel?

The InChIKey is OJRWMZMPWZFIFJ-JSXGZSNSSA-N. The full InChI is InChI=1S/C37H44N5O3.Ni/c43-34(29-13-14-29)23-38-31-16-20-42(33(21-31)28-11-5-2-6-12-28)36(45)40-19-15-30(37(25-40)17-7-8-18-37)24-41-26-39-32(22-35(41)44)27-9-3-1-4-10-27;/h1-6,9-12,22,26,30-31,33,38H,7-8,13-21,23-25H2;/q-1;/t30-,31?,33-;/m0./s1.

What are the key properties of 3-[[(10R)-7-[(2S)-4-[(2-cyclopropyl-2-oxoethyl)amino]-2-phenylpiperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one;nickel?

3-[[(10R)-7-[(2S)-4-[(2-cyclopropyl-2-oxoethyl)amino]-2-phenylpiperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one;nickel has a molecular weight of 665.48 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(10R)-7-[(2S)-4-[(2-cyclopropyl-2-oxoethyl)amino]-2-phenylpiperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one;nickel is sourced from PubChem (CID 167460293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).