4-[(3E,5E)-7-(4,4-dimethylpiperidin-1-yl)-6-methylhepta-3,5-dien-3-yl]-1,4,9-triazaspiro[5.5]undecan-2-one;ethane

C27H52N4O — CID 177194676

IUPAC4-[(3E,5E)-7-(4,4-dimethylpiperidin-1-yl)-6-methylhepta-3,5-dien-3-yl]-1,4,9-triazaspiro[5.5]undecan-2-one;ethane
SMILESCC.CC.CC/C(=C\C=C(/C)CN1CCC(C)(C)CC1)N1CC(=O)NC2(CCNCC2)C1
InChIInChI=1S/C23H40N4O.2C2H6/c1-5-20(7-6-19(2)16-26-14-10-22(3,4)11-15-26)27-17-21(28)25-23(18-27)8-12-24-13-9-23;2*1-2/h6-7,24H,5,8-18H2,1-4H3,(H,25,28);2*1-2H3/b19-6+,20-7+;;
InChIKeyRKVVIRDTVWAYLF-LSBNDSFNSA-N
MW448.74 g/mol
LogP4.95
Rot. Bonds5

About 4-[(3E,5E)-7-(4,4-dimethylpiperidin-1-yl)-6-methylhepta-3,5-dien-3-yl]-1,4,9-triazaspiro[5.5]undecan-2-one;ethane

4-[(3E,5E)-7-(4,4-dimethylpiperidin-1-yl)-6-methylhepta-3,5-dien-3-yl]-1,4,9-triazaspiro[5.5]undecan-2-one;ethane (PubChem CID 177194676) has the molecular formula C27H52N4O and a molecular weight of 448.74 g/mol. Its IUPAC name is 4-[(3E,5E)-7-(4,4-dimethylpiperidin-1-yl)-6-methylhepta-3,5-dien-3-yl]-1,4,9-triazaspiro[5.5]undecan-2-one;ethane.

Molecular Properties

Compound Name4-[(3E,5E)-7-(4,4-dimethylpiperidin-1-yl)-6-methylhepta-3,5-dien-3-yl]-1,4,9-triazaspiro[5.5]undecan-2-one;ethane
PubChem CID177194676
Molecular FormulaC27H52N4O
Molecular Weight448.74 g/mol
Exact Mass448.41
IUPAC Name4-[(3E,5E)-7-(4,4-dimethylpiperidin-1-yl)-6-methylhepta-3,5-dien-3-yl]-1,4,9-triazaspiro[5.5]undecan-2-one;ethane
SMILESCC.CC.CC/C(=C\C=C(/C)CN1CCC(C)(C)CC1)N1CC(=O)NC2(CCNCC2)C1
InChIInChI=1S/C23H40N4O.2C2H6/c1-5-20(7-6-19(2)16-26-14-10-22(3,4)11-15-26)27-17-21(28)25-23(18-27)8-12-24-13-9-23;2*1-2/h6-7,24H,5,8-18H2,1-4H3,(H,25,28);2*1-2H3/b19-6+,20-7+;;
InChIKeyRKVVIRDTVWAYLF-LSBNDSFNSA-N
XLogP4.95
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.74
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3E,5E)-7-(4,4-dimethylpiperidin-1-yl)-6-methylhepta-3,5-dien-3-yl]-1,4,9-triazaspiro[5.5]undecan-2-one;ethane?
The IUPAC name of 4-[(3E,5E)-7-(4,4-dimethylpiperidin-1-yl)-6-methylhepta-3,5-dien-3-yl]-1,4,9-triazaspiro[5.5]undecan-2-one;ethane (CID 177194676) is 4-[(3E,5E)-7-(4,4-dimethylpiperidin-1-yl)-6-methylhepta-3,5-dien-3-yl]-1,4,9-triazaspiro[5.5]undecan-2-one;ethane.
What is the SMILES notation for 4-[(3E,5E)-7-(4,4-dimethylpiperidin-1-yl)-6-methylhepta-3,5-dien-3-yl]-1,4,9-triazaspiro[5.5]undecan-2-one;ethane?
The canonical SMILES for 4-[(3E,5E)-7-(4,4-dimethylpiperidin-1-yl)-6-methylhepta-3,5-dien-3-yl]-1,4,9-triazaspiro[5.5]undecan-2-one;ethane is CC.CC.CC/C(=C\C=C(/C)CN1CCC(C)(C)CC1)N1CC(=O)NC2(CCNCC2)C1.
What is the InChIKey of 4-[(3E,5E)-7-(4,4-dimethylpiperidin-1-yl)-6-methylhepta-3,5-dien-3-yl]-1,4,9-triazaspiro[5.5]undecan-2-one;ethane?
The InChIKey is RKVVIRDTVWAYLF-LSBNDSFNSA-N. The full InChI is InChI=1S/C23H40N4O.2C2H6/c1-5-20(7-6-19(2)16-26-14-10-22(3,4)11-15-26)27-17-21(28)25-23(18-27)8-12-24-13-9-23;2*1-2/h6-7,24H,5,8-18H2,1-4H3,(H,25,28);2*1-2H3/b19-6+,20-7+;;.
What are the key properties of 4-[(3E,5E)-7-(4,4-dimethylpiperidin-1-yl)-6-methylhepta-3,5-dien-3-yl]-1,4,9-triazaspiro[5.5]undecan-2-one;ethane?
4-[(3E,5E)-7-(4,4-dimethylpiperidin-1-yl)-6-methylhepta-3,5-dien-3-yl]-1,4,9-triazaspiro[5.5]undecan-2-one;ethane has a molecular weight of 448.74 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E,5E)-7-(4,4-dimethylpiperidin-1-yl)-6-methylhepta-3,5-dien-3-yl]-1,4,9-triazaspiro[5.5]undecan-2-one;ethane is sourced from PubChem (CID 177194676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).