1-[4-[(9-tert-butyl-3-azaspiro[5.5]undecan-3-yl)methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one

C25H46N2O — CID 168854210

IUPAC1-[4-[(9-tert-butyl-3-azaspiro[5.5]undecan-3-yl)methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCC(CN2CCC3(CCC(C(C)(C)C)CC3)CC2)CC1
InChIInChI=1S/C25H46N2O/c1-23(2,3)21-7-11-25(12-8-21)13-17-26(18-14-25)19-20-9-15-27(16-10-20)22(28)24(4,5)6/h20-21H,7-19H2,1-6H3
InChIKeyWUPHSCOPUAKTKR-UHFFFAOYSA-N
MW390.66 g/mol
LogP5.59
Rot. Bonds2

About 1-[4-[(9-tert-butyl-3-azaspiro[5.5]undecan-3-yl)methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one

1-[4-[(9-tert-butyl-3-azaspiro[5.5]undecan-3-yl)methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 168854210) has the molecular formula C25H46N2O and a molecular weight of 390.66 g/mol. Its IUPAC name is 1-[4-[(9-tert-butyl-3-azaspiro[5.5]undecan-3-yl)methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-[(9-tert-butyl-3-azaspiro[5.5]undecan-3-yl)methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID168854210
Molecular FormulaC25H46N2O
Molecular Weight390.66 g/mol
Exact Mass390.36
IUPAC Name1-[4-[(9-tert-butyl-3-azaspiro[5.5]undecan-3-yl)methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCC(CN2CCC3(CCC(C(C)(C)C)CC3)CC2)CC1
InChIInChI=1S/C25H46N2O/c1-23(2,3)21-7-11-25(12-8-21)13-17-26(18-14-25)19-20-9-15-27(16-10-20)22(28)24(4,5)6/h20-21H,7-19H2,1-6H3
InChIKeyWUPHSCOPUAKTKR-UHFFFAOYSA-N
XLogP5.59
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.66
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(9-tert-butyl-3-azaspiro[5.5]undecan-3-yl)methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-[(9-tert-butyl-3-azaspiro[5.5]undecan-3-yl)methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one (CID 168854210) is 1-[4-[(9-tert-butyl-3-azaspiro[5.5]undecan-3-yl)methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-[(9-tert-butyl-3-azaspiro[5.5]undecan-3-yl)methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-[(9-tert-butyl-3-azaspiro[5.5]undecan-3-yl)methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCC(CN2CCC3(CCC(C(C)(C)C)CC3)CC2)CC1.
What is the InChIKey of 1-[4-[(9-tert-butyl-3-azaspiro[5.5]undecan-3-yl)methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is WUPHSCOPUAKTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46N2O/c1-23(2,3)21-7-11-25(12-8-21)13-17-26(18-14-25)19-20-9-15-27(16-10-20)22(28)24(4,5)6/h20-21H,7-19H2,1-6H3.
What are the key properties of 1-[4-[(9-tert-butyl-3-azaspiro[5.5]undecan-3-yl)methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one?
1-[4-[(9-tert-butyl-3-azaspiro[5.5]undecan-3-yl)methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 390.66 g/mol, XLogP of 5.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(9-tert-butyl-3-azaspiro[5.5]undecan-3-yl)methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 168854210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).