[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

IUPAC[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
SMILESCc1oc(-c2ccc(Cl)cc2)nc1CN1CC2(CC(C(=O)N3CCN[C@@H](C)C3)C2)C1.Cl.Cl
InChIInChI=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
InChIKeyJJSCPJCKLDVSON-CKUXDGONSA-N
MW501.89 g/mol
LogP4.18
Rot. Bonds4

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 CID178059489
Molecular FormulaC23H31Cl3N4O2
Molecular Weight501.89 g/mol
Exact Mass500.15
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
SMILESCc1oc(-c2ccc(Cl)cc2)nc1CN1CC2(CC(C(=O)N3CCN[C@@H](C)C3)C2)C1.Cl.Cl
InChIInChI=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
InChIKeyJJSCPJCKLDVSON-CKUXDGONSA-N
XLogP4.18
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.89
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [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 with MolForge

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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).