butyl 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate

C27H42N4O3 — CID 175823171

IUPACbutyl 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
SMILESCCCCOC(=O)N1CCC2(CC1)CN(c1ccc(CN3CCC(C)(C)CC3)cc1)CC(=O)N2
InChIInChI=1S/C27H42N4O3/c1-4-5-18-34-25(33)30-16-12-27(13-17-30)21-31(20-24(32)28-27)23-8-6-22(7-9-23)19-29-14-10-26(2,3)11-15-29/h6-9H,4-5,10-21H2,1-3H3,(H,28,32)
InChIKeyFXBJOBONQKPJIL-UHFFFAOYSA-N
MW470.66 g/mol
LogP4.02
Rot. Bonds6

About butyl 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate

butyl 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate (PubChem CID 175823171) has the molecular formula C27H42N4O3 and a molecular weight of 470.66 g/mol. Its IUPAC name is butyl 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

Compound Namebutyl 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
PubChem CID175823171
Molecular FormulaC27H42N4O3
Molecular Weight470.66 g/mol
Exact Mass470.33
IUPAC Namebutyl 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
SMILESCCCCOC(=O)N1CCC2(CC1)CN(c1ccc(CN3CCC(C)(C)CC3)cc1)CC(=O)N2
InChIInChI=1S/C27H42N4O3/c1-4-5-18-34-25(33)30-16-12-27(13-17-30)21-31(20-24(32)28-27)23-8-6-22(7-9-23)19-29-14-10-26(2,3)11-15-29/h6-9H,4-5,10-21H2,1-3H3,(H,28,32)
InChIKeyFXBJOBONQKPJIL-UHFFFAOYSA-N
XLogP4.02
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.66
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate?
The IUPAC name of butyl 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate (CID 175823171) is butyl 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate.
What is the SMILES notation for butyl 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate?
The canonical SMILES for butyl 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate is CCCCOC(=O)N1CCC2(CC1)CN(c1ccc(CN3CCC(C)(C)CC3)cc1)CC(=O)N2.
What is the InChIKey of butyl 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate?
The InChIKey is FXBJOBONQKPJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N4O3/c1-4-5-18-34-25(33)30-16-12-27(13-17-30)21-31(20-24(32)28-27)23-8-6-22(7-9-23)19-29-14-10-26(2,3)11-15-29/h6-9H,4-5,10-21H2,1-3H3,(H,28,32).
What are the key properties of butyl 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate?
butyl 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate has a molecular weight of 470.66 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 175823171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).