2,6-dimethyl-4-[4-(4-propylpiperazin-1-yl)-3-spiro[2.5]octan-6-ylphenyl]morpholine;hydrochloride

C27H44ClN3O — CID 23142152

IUPAC2,6-dimethyl-4-[4-(4-propylpiperazin-1-yl)-3-spiro[2.5]octan-6-ylphenyl]morpholine;hydrochloride
SMILESCCCN1CCN(c2ccc(N3CC(C)OC(C)C3)cc2C2CCC3(CC2)CC3)CC1.Cl
InChIInChI=1S/C27H43N3O.ClH/c1-4-13-28-14-16-29(17-15-28)26-6-5-24(30-19-21(2)31-22(3)20-30)18-25(26)23-7-9-27(10-8-23)11-12-27;/h5-6,18,21-23H,4,7-17,19-20H2,1-3H3;1H
InChIKeyFQGNZWGTDWDKLF-UHFFFAOYSA-N
MW462.12 g/mol
LogP5.69
Rot. Bonds5

About 2,6-dimethyl-4-[4-(4-propylpiperazin-1-yl)-3-spiro[2.5]octan-6-ylphenyl]morpholine;hydrochloride

2,6-dimethyl-4-[4-(4-propylpiperazin-1-yl)-3-spiro[2.5]octan-6-ylphenyl]morpholine;hydrochloride (PubChem CID 23142152) has the molecular formula C27H44ClN3O and a molecular weight of 462.12 g/mol. Its IUPAC name is 2,6-dimethyl-4-[4-(4-propylpiperazin-1-yl)-3-spiro[2.5]octan-6-ylphenyl]morpholine;hydrochloride.

Molecular Properties

Compound Name2,6-dimethyl-4-[4-(4-propylpiperazin-1-yl)-3-spiro[2.5]octan-6-ylphenyl]morpholine;hydrochloride
PubChem CID23142152
Molecular FormulaC27H44ClN3O
Molecular Weight462.12 g/mol
Exact Mass461.32
IUPAC Name2,6-dimethyl-4-[4-(4-propylpiperazin-1-yl)-3-spiro[2.5]octan-6-ylphenyl]morpholine;hydrochloride
SMILESCCCN1CCN(c2ccc(N3CC(C)OC(C)C3)cc2C2CCC3(CC2)CC3)CC1.Cl
InChIInChI=1S/C27H43N3O.ClH/c1-4-13-28-14-16-29(17-15-28)26-6-5-24(30-19-21(2)31-22(3)20-30)18-25(26)23-7-9-27(10-8-23)11-12-27;/h5-6,18,21-23H,4,7-17,19-20H2,1-3H3;1H
InChIKeyFQGNZWGTDWDKLF-UHFFFAOYSA-N
XLogP5.69
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.12
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-[4-(4-propylpiperazin-1-yl)-3-spiro[2.5]octan-6-ylphenyl]morpholine;hydrochloride?
The IUPAC name of 2,6-dimethyl-4-[4-(4-propylpiperazin-1-yl)-3-spiro[2.5]octan-6-ylphenyl]morpholine;hydrochloride (CID 23142152) is 2,6-dimethyl-4-[4-(4-propylpiperazin-1-yl)-3-spiro[2.5]octan-6-ylphenyl]morpholine;hydrochloride.
What is the SMILES notation for 2,6-dimethyl-4-[4-(4-propylpiperazin-1-yl)-3-spiro[2.5]octan-6-ylphenyl]morpholine;hydrochloride?
The canonical SMILES for 2,6-dimethyl-4-[4-(4-propylpiperazin-1-yl)-3-spiro[2.5]octan-6-ylphenyl]morpholine;hydrochloride is CCCN1CCN(c2ccc(N3CC(C)OC(C)C3)cc2C2CCC3(CC2)CC3)CC1.Cl.
What is the InChIKey of 2,6-dimethyl-4-[4-(4-propylpiperazin-1-yl)-3-spiro[2.5]octan-6-ylphenyl]morpholine;hydrochloride?
The InChIKey is FQGNZWGTDWDKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N3O.ClH/c1-4-13-28-14-16-29(17-15-28)26-6-5-24(30-19-21(2)31-22(3)20-30)18-25(26)23-7-9-27(10-8-23)11-12-27;/h5-6,18,21-23H,4,7-17,19-20H2,1-3H3;1H.
What are the key properties of 2,6-dimethyl-4-[4-(4-propylpiperazin-1-yl)-3-spiro[2.5]octan-6-ylphenyl]morpholine;hydrochloride?
2,6-dimethyl-4-[4-(4-propylpiperazin-1-yl)-3-spiro[2.5]octan-6-ylphenyl]morpholine;hydrochloride has a molecular weight of 462.12 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-[4-(4-propylpiperazin-1-yl)-3-spiro[2.5]octan-6-ylphenyl]morpholine;hydrochloride is sourced from PubChem (CID 23142152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).