9-[(1-tert-butylpiperidin-4-yl)methyl]-3-(4-methylphenyl)-3,9-diazaspiro[5.5]undecane

C26H43N3 — CID 171429413

IUPAC9-[(1-tert-butylpiperidin-4-yl)methyl]-3-(4-methylphenyl)-3,9-diazaspiro[5.5]undecane
SMILESCc1ccc(N2CCC3(CCN(CC4CCN(C(C)(C)C)CC4)CC3)CC2)cc1
InChIInChI=1S/C26H43N3/c1-22-5-7-24(8-6-22)28-19-13-26(14-20-28)11-17-27(18-12-26)21-23-9-15-29(16-10-23)25(2,3)4/h5-8,23H,9-21H2,1-4H3
InChIKeyBRGLXVZLOWUNIF-UHFFFAOYSA-N
MW397.65 g/mol
LogP5.19
Rot. Bonds3

About 9-[(1-tert-butylpiperidin-4-yl)methyl]-3-(4-methylphenyl)-3,9-diazaspiro[5.5]undecane

9-[(1-tert-butylpiperidin-4-yl)methyl]-3-(4-methylphenyl)-3,9-diazaspiro[5.5]undecane (PubChem CID 171429413) has the molecular formula C26H43N3 and a molecular weight of 397.65 g/mol. Its IUPAC name is 9-[(1-tert-butylpiperidin-4-yl)methyl]-3-(4-methylphenyl)-3,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name9-[(1-tert-butylpiperidin-4-yl)methyl]-3-(4-methylphenyl)-3,9-diazaspiro[5.5]undecane
PubChem CID171429413
Molecular FormulaC26H43N3
Molecular Weight397.65 g/mol
Exact Mass397.35
IUPAC Name9-[(1-tert-butylpiperidin-4-yl)methyl]-3-(4-methylphenyl)-3,9-diazaspiro[5.5]undecane
SMILESCc1ccc(N2CCC3(CCN(CC4CCN(C(C)(C)C)CC4)CC3)CC2)cc1
InChIInChI=1S/C26H43N3/c1-22-5-7-24(8-6-22)28-19-13-26(14-20-28)11-17-27(18-12-26)21-23-9-15-29(16-10-23)25(2,3)4/h5-8,23H,9-21H2,1-4H3
InChIKeyBRGLXVZLOWUNIF-UHFFFAOYSA-N
XLogP5.19
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.65
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

9-[(1,1-dimethylpiperidin-1-ium-4-yl)methyl]-3-(4-methylphenyl)-3,9-diazaspiro[5.5]undecane
CID 174313926
9-[(1-tert-butylpiperidin-4-yl)methyl]-3-(5-methylpyrimidin-2-yl)-3,9-diazaspiro[5.5]undecane
CID 171429536
6-[(4-tert-butylpiperazin-1-yl)methyl]-2-(4-methylphenyl)-2-azaspiro[3.3]heptane
CID 171429559
2-[[1-(4-methylphenyl)piperidin-4-yl]methyl]-2-azaspiro[3.3]heptane
CID 171069524
8-tert-butyl-2-[(1-tert-butylpiperidin-4-yl)methyl]-2,8-diazaspiro[4.5]decane
CID 146549060
1-[[1-(4-methylphenyl)piperidin-4-yl]methyl]piperazine
CID 171070054
1-tert-butyl-4-[[3-(4-methylphenyl)pyrrolidin-1-yl]methyl]piperidine
CID 171429424
3-tert-butyl-9-phenyl-3,9-diazaspiro[5.5]undecane
CID 59367733
1-[(1-tert-butyl-4-fluoropiperidin-4-yl)methyl]-4-(4-methylphenyl)piperazine
CID 171429553
1-[(1-tert-butylpiperidin-4-yl)methyl]-4-(2-methoxy-4-methylphenyl)piperazine
CID 171429427
1-tert-butyl-4-[[1-(5-methyl-2-pyridinyl)piperidin-4-yl]methyl]piperazine
CID 171429399
1-tert-butyl-5-[(1-tert-butylpiperidin-4-yl)methyl]-1,5-diazocane
CID 146549054

Frequently Asked Questions

What is the IUPAC name of 9-[(1-tert-butylpiperidin-4-yl)methyl]-3-(4-methylphenyl)-3,9-diazaspiro[5.5]undecane?
The IUPAC name of 9-[(1-tert-butylpiperidin-4-yl)methyl]-3-(4-methylphenyl)-3,9-diazaspiro[5.5]undecane (CID 171429413) is 9-[(1-tert-butylpiperidin-4-yl)methyl]-3-(4-methylphenyl)-3,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 9-[(1-tert-butylpiperidin-4-yl)methyl]-3-(4-methylphenyl)-3,9-diazaspiro[5.5]undecane?
The canonical SMILES for 9-[(1-tert-butylpiperidin-4-yl)methyl]-3-(4-methylphenyl)-3,9-diazaspiro[5.5]undecane is Cc1ccc(N2CCC3(CCN(CC4CCN(C(C)(C)C)CC4)CC3)CC2)cc1.
What is the InChIKey of 9-[(1-tert-butylpiperidin-4-yl)methyl]-3-(4-methylphenyl)-3,9-diazaspiro[5.5]undecane?
The InChIKey is BRGLXVZLOWUNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N3/c1-22-5-7-24(8-6-22)28-19-13-26(14-20-28)11-17-27(18-12-26)21-23-9-15-29(16-10-23)25(2,3)4/h5-8,23H,9-21H2,1-4H3.
What are the key properties of 9-[(1-tert-butylpiperidin-4-yl)methyl]-3-(4-methylphenyl)-3,9-diazaspiro[5.5]undecane?
9-[(1-tert-butylpiperidin-4-yl)methyl]-3-(4-methylphenyl)-3,9-diazaspiro[5.5]undecane has a molecular weight of 397.65 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1-tert-butylpiperidin-4-yl)methyl]-3-(4-methylphenyl)-3,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 171429413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).