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

C23H40N4O — CID 177194677

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
SMILESCC/C(=C\C=C(/C)CN1CCC(C)(C)CC1)N1CC(=O)NC2(CCNCC2)C1
InChIInChI=1S/C23H40N4O/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/h6-7,24H,5,8-18H2,1-4H3,(H,25,28)/b19-6+,20-7+
InChIKeyMRLINPNBLOSFSF-UPICDLATSA-N
MW388.60 g/mol
LogP2.90
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

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 (PubChem CID 177194677) has the molecular formula C23H40N4O and a molecular weight of 388.60 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.

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
PubChem CID177194677
Molecular FormulaC23H40N4O
Molecular Weight388.60 g/mol
Exact Mass388.32
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
SMILESCC/C(=C\C=C(/C)CN1CCC(C)(C)CC1)N1CC(=O)NC2(CCNCC2)C1
InChIInChI=1S/C23H40N4O/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/h6-7,24H,5,8-18H2,1-4H3,(H,25,28)/b19-6+,20-7+
InChIKeyMRLINPNBLOSFSF-UPICDLATSA-N
XLogP2.90
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.60
LogP ≤ 52.90
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?
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 (CID 177194677) 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.
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?
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 is 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?
The InChIKey is MRLINPNBLOSFSF-UPICDLATSA-N. The full InChI is InChI=1S/C23H40N4O/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/h6-7,24H,5,8-18H2,1-4H3,(H,25,28)/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?
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 has a molecular weight of 388.60 g/mol, XLogP of 2.90, 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 is sourced from PubChem (CID 177194677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).