9-benzyl-2-[(2,4-dimethoxy-3-propan-2-ylphenyl)methyl]-2,9-diazaspiro[5.5]undecane

C28H40N2O2 — CID 170587596

IUPAC9-benzyl-2-[(2,4-dimethoxy-3-propan-2-ylphenyl)methyl]-2,9-diazaspiro[5.5]undecane
SMILESCOc1ccc(CN2CCCC3(CCN(Cc4ccccc4)CC3)C2)c(OC)c1C(C)C
InChIInChI=1S/C28H40N2O2/c1-22(2)26-25(31-3)12-11-24(27(26)32-4)20-30-16-8-13-28(21-30)14-17-29(18-15-28)19-23-9-6-5-7-10-23/h5-7,9-12,22H,8,13-21H2,1-4H3
InChIKeyQFMZJOSLSIWSDJ-UHFFFAOYSA-N
MW436.64 g/mol
LogP5.71
Rot. Bonds7

About 9-benzyl-2-[(2,4-dimethoxy-3-propan-2-ylphenyl)methyl]-2,9-diazaspiro[5.5]undecane

9-benzyl-2-[(2,4-dimethoxy-3-propan-2-ylphenyl)methyl]-2,9-diazaspiro[5.5]undecane (PubChem CID 170587596) has the molecular formula C28H40N2O2 and a molecular weight of 436.64 g/mol. Its IUPAC name is 9-benzyl-2-[(2,4-dimethoxy-3-propan-2-ylphenyl)methyl]-2,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name9-benzyl-2-[(2,4-dimethoxy-3-propan-2-ylphenyl)methyl]-2,9-diazaspiro[5.5]undecane
PubChem CID170587596
Molecular FormulaC28H40N2O2
Molecular Weight436.64 g/mol
Exact Mass436.31
IUPAC Name9-benzyl-2-[(2,4-dimethoxy-3-propan-2-ylphenyl)methyl]-2,9-diazaspiro[5.5]undecane
SMILESCOc1ccc(CN2CCCC3(CCN(Cc4ccccc4)CC3)C2)c(OC)c1C(C)C
InChIInChI=1S/C28H40N2O2/c1-22(2)26-25(31-3)12-11-24(27(26)32-4)20-30-16-8-13-28(21-30)14-17-29(18-15-28)19-23-9-6-5-7-10-23/h5-7,9-12,22H,8,13-21H2,1-4H3
InChIKeyQFMZJOSLSIWSDJ-UHFFFAOYSA-N
XLogP5.71
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.64
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-2-[(2,4-dimethoxy-3-propan-2-ylphenyl)methyl]-2,9-diazaspiro[5.5]undecane?
The IUPAC name of 9-benzyl-2-[(2,4-dimethoxy-3-propan-2-ylphenyl)methyl]-2,9-diazaspiro[5.5]undecane (CID 170587596) is 9-benzyl-2-[(2,4-dimethoxy-3-propan-2-ylphenyl)methyl]-2,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 9-benzyl-2-[(2,4-dimethoxy-3-propan-2-ylphenyl)methyl]-2,9-diazaspiro[5.5]undecane?
The canonical SMILES for 9-benzyl-2-[(2,4-dimethoxy-3-propan-2-ylphenyl)methyl]-2,9-diazaspiro[5.5]undecane is COc1ccc(CN2CCCC3(CCN(Cc4ccccc4)CC3)C2)c(OC)c1C(C)C.
What is the InChIKey of 9-benzyl-2-[(2,4-dimethoxy-3-propan-2-ylphenyl)methyl]-2,9-diazaspiro[5.5]undecane?
The InChIKey is QFMZJOSLSIWSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O2/c1-22(2)26-25(31-3)12-11-24(27(26)32-4)20-30-16-8-13-28(21-30)14-17-29(18-15-28)19-23-9-6-5-7-10-23/h5-7,9-12,22H,8,13-21H2,1-4H3.
What are the key properties of 9-benzyl-2-[(2,4-dimethoxy-3-propan-2-ylphenyl)methyl]-2,9-diazaspiro[5.5]undecane?
9-benzyl-2-[(2,4-dimethoxy-3-propan-2-ylphenyl)methyl]-2,9-diazaspiro[5.5]undecane has a molecular weight of 436.64 g/mol, XLogP of 5.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-2-[(2,4-dimethoxy-3-propan-2-ylphenyl)methyl]-2,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 170587596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).