[2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-2-azaspiro[3.3]heptan-6-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;dihydrochloride

C23H31Cl3N4O2 — CID 178059489

About [2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-2-azaspiro[3.3]heptan-6-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;dihydrochloride

[2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-2-azaspiro[3.3]heptan-6-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;dihydrochloride (PubChem CID 178059489) has the molecular formula C23H31Cl3N4O2 and a molecular weight of 501.89 g/mol. Its IUPAC name is [2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-2-azaspiro[3.3]heptan-6-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

• Compound Name: [2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-2-azaspiro[3.3]heptan-6-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;dihydrochloride
• PubChem CID: 178059489
• Molecular Formula: C23H31Cl3N4O2
• Molecular Weight: 501.89 g/mol
• Exact Mass: 500.15
• IUPAC Name: [2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-2-azaspiro[3.3]heptan-6-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;dihydrochloride
• SMILES: Cc1oc(-c2ccc(Cl)cc2)nc1CN1CC2(CC(C(=O)N3CCN[C@@H](C)C3)C2)C1.Cl.Cl
• InChI: InChI=1S/C23H29ClN4O2.2ClH/c1-15-11-28(8-7-25-15)22(29)18-9-23(10-18)13-27(14-23)12-20-16(2)30-21(26-20)17-3-5-19(24)6-4-17;;/h3-6,15,18,25H,7-14H2,1-2H3;2*1H/t15-;;/m0../s1
• InChIKey: JJSCPJCKLDVSON-CKUXDGONSA-N
• XLogP: 4.18
• TPSA: 61.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.89
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-2-azaspiro[3.3]heptan-6-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;dihydrochloride?

The IUPAC name of [2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-2-azaspiro[3.3]heptan-6-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;dihydrochloride (CID 178059489) is [2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-2-azaspiro[3.3]heptan-6-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;dihydrochloride.

What is the SMILES notation for [2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-2-azaspiro[3.3]heptan-6-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;dihydrochloride?

The canonical SMILES for [2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-2-azaspiro[3.3]heptan-6-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;dihydrochloride is Cc1oc(-c2ccc(Cl)cc2)nc1CN1CC2(CC(C(=O)N3CCN[C@@H](C)C3)C2)C1.Cl.Cl.

What is the InChIKey of [2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-2-azaspiro[3.3]heptan-6-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;dihydrochloride?

The InChIKey is JJSCPJCKLDVSON-CKUXDGONSA-N. The full InChI is InChI=1S/C23H29ClN4O2.2ClH/c1-15-11-28(8-7-25-15)22(29)18-9-23(10-18)13-27(14-23)12-20-16(2)30-21(26-20)17-3-5-19(24)6-4-17;;/h3-6,15,18,25H,7-14H2,1-2H3;2*1H/t15-;;/m0../s1.

What are the key properties of [2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-2-azaspiro[3.3]heptan-6-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;dihydrochloride?

[2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-2-azaspiro[3.3]heptan-6-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;dihydrochloride has a molecular weight of 501.89 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-2-azaspiro[3.3]heptan-6-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 178059489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).