2,6-dimethyl-4-[4-[4-(2-methylpropyl)piperazin-1-yl]-3-spiro[2.5]octan-6-ylphenyl]morpholine

C28H45N3O — CID 23142147

IUPAC2,6-dimethyl-4-[4-[4-(2-methylpropyl)piperazin-1-yl]-3-spiro[2.5]octan-6-ylphenyl]morpholine
SMILESCC(C)CN1CCN(c2ccc(N3CC(C)OC(C)C3)cc2C2CCC3(CC2)CC3)CC1
InChIInChI=1S/C28H45N3O/c1-21(2)18-29-13-15-30(16-14-29)27-6-5-25(31-19-22(3)32-23(4)20-31)17-26(27)24-7-9-28(10-8-24)11-12-28/h5-6,17,21-24H,7-16,18-20H2,1-4H3
InChIKeyVQUZCFFVGCPWDG-UHFFFAOYSA-N
MW439.69 g/mol
LogP5.52
Rot. Bonds5

About 2,6-dimethyl-4-[4-[4-(2-methylpropyl)piperazin-1-yl]-3-spiro[2.5]octan-6-ylphenyl]morpholine

2,6-dimethyl-4-[4-[4-(2-methylpropyl)piperazin-1-yl]-3-spiro[2.5]octan-6-ylphenyl]morpholine (PubChem CID 23142147) has the molecular formula C28H45N3O and a molecular weight of 439.69 g/mol. Its IUPAC name is 2,6-dimethyl-4-[4-[4-(2-methylpropyl)piperazin-1-yl]-3-spiro[2.5]octan-6-ylphenyl]morpholine.

Molecular Properties

Compound Name2,6-dimethyl-4-[4-[4-(2-methylpropyl)piperazin-1-yl]-3-spiro[2.5]octan-6-ylphenyl]morpholine
PubChem CID23142147
Molecular FormulaC28H45N3O
Molecular Weight439.69 g/mol
Exact Mass439.36
IUPAC Name2,6-dimethyl-4-[4-[4-(2-methylpropyl)piperazin-1-yl]-3-spiro[2.5]octan-6-ylphenyl]morpholine
SMILESCC(C)CN1CCN(c2ccc(N3CC(C)OC(C)C3)cc2C2CCC3(CC2)CC3)CC1
InChIInChI=1S/C28H45N3O/c1-21(2)18-29-13-15-30(16-14-29)27-6-5-25(31-19-22(3)32-23(4)20-31)17-26(27)24-7-9-28(10-8-24)11-12-28/h5-6,17,21-24H,7-16,18-20H2,1-4H3
InChIKeyVQUZCFFVGCPWDG-UHFFFAOYSA-N
XLogP5.52
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.69
LogP ≤ 55.52
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-(2-methylpropyl)piperazin-1-yl]-3-spiro[2.5]octan-6-ylphenyl]morpholine?
The IUPAC name of 2,6-dimethyl-4-[4-[4-(2-methylpropyl)piperazin-1-yl]-3-spiro[2.5]octan-6-ylphenyl]morpholine (CID 23142147) is 2,6-dimethyl-4-[4-[4-(2-methylpropyl)piperazin-1-yl]-3-spiro[2.5]octan-6-ylphenyl]morpholine.
What is the SMILES notation for 2,6-dimethyl-4-[4-[4-(2-methylpropyl)piperazin-1-yl]-3-spiro[2.5]octan-6-ylphenyl]morpholine?
The canonical SMILES for 2,6-dimethyl-4-[4-[4-(2-methylpropyl)piperazin-1-yl]-3-spiro[2.5]octan-6-ylphenyl]morpholine is CC(C)CN1CCN(c2ccc(N3CC(C)OC(C)C3)cc2C2CCC3(CC2)CC3)CC1.
What is the InChIKey of 2,6-dimethyl-4-[4-[4-(2-methylpropyl)piperazin-1-yl]-3-spiro[2.5]octan-6-ylphenyl]morpholine?
The InChIKey is VQUZCFFVGCPWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N3O/c1-21(2)18-29-13-15-30(16-14-29)27-6-5-25(31-19-22(3)32-23(4)20-31)17-26(27)24-7-9-28(10-8-24)11-12-28/h5-6,17,21-24H,7-16,18-20H2,1-4H3.
What are the key properties of 2,6-dimethyl-4-[4-[4-(2-methylpropyl)piperazin-1-yl]-3-spiro[2.5]octan-6-ylphenyl]morpholine?
2,6-dimethyl-4-[4-[4-(2-methylpropyl)piperazin-1-yl]-3-spiro[2.5]octan-6-ylphenyl]morpholine has a molecular weight of 439.69 g/mol, XLogP of 5.52, 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-(2-methylpropyl)piperazin-1-yl]-3-spiro[2.5]octan-6-ylphenyl]morpholine is sourced from PubChem (CID 23142147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).