1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3,8-triazaspiro[4.5]decan-2-one

C14H21N3O — CID 142167724

IUPAC1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3,8-triazaspiro[4.5]decan-2-one
SMILESC=C/C=C(\C=C/C)N1C(=O)NCC12CCNCC2
InChIInChI=1S/C14H21N3O/c1-3-5-12(6-4-2)17-13(18)16-11-14(17)7-9-15-10-8-14/h3-6,15H,1,7-11H2,2H3,(H,16,18)/b6-4-,12-5+
InChIKeyWWKPWZYBIMKWCP-GLNLJRCCSA-N
MW247.34 g/mol
LogP1.78
Rot. Bonds3

About 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3,8-triazaspiro[4.5]decan-2-one

1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3,8-triazaspiro[4.5]decan-2-one (PubChem CID 142167724) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3,8-triazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3,8-triazaspiro[4.5]decan-2-one
PubChem CID142167724
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3,8-triazaspiro[4.5]decan-2-one
SMILESC=C/C=C(\C=C/C)N1C(=O)NCC12CCNCC2
InChIInChI=1S/C14H21N3O/c1-3-5-12(6-4-2)17-13(18)16-11-14(17)7-9-15-10-8-14/h3-6,15H,1,7-11H2,2H3,(H,16,18)/b6-4-,12-5+
InChIKeyWWKPWZYBIMKWCP-GLNLJRCCSA-N
XLogP1.78
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-1,4,9-triazaspiro[5.5]undecan-3-one
CID 82407055
4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]piperidine-4-carbonitrile
CID 143443266
3,3-difluoropyrrolidine;(3Z,5Z)-4-methylhepta-1,3,5-triene
CID 156749647
(1Z,3E)-3-(3,9-diazaspiro[5.5]undecan-3-yl)hexa-1,3,5-trien-1-amine
CID 89034874
1-(2,2,2-trifluoroethyl)-1,3,8-triazaspiro[4.5]decan-2-one
CID 83897503
4-methyl-4-penta-2,4-dien-2-ylpiperidine
CID 123383540
[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]piperazin-1-yl]-(2-hydroxycyclopropyl)methanone
CID 156514453
3,5-dichloro-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrazin-2-one
CID 143775570
1-[(Z)-but-2-enyl]-1,3,8-triazaspiro[4.5]decan-4-one
CID 143469935
4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxypiperidine
CID 88582834
ethane;1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]piperazine
CID 143059100
ethane;1-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,4-diazepane
CID 143232699

Frequently Asked Questions

What is the IUPAC name of 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3,8-triazaspiro[4.5]decan-2-one?
The IUPAC name of 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3,8-triazaspiro[4.5]decan-2-one (CID 142167724) is 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3,8-triazaspiro[4.5]decan-2-one.
What is the SMILES notation for 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3,8-triazaspiro[4.5]decan-2-one?
The canonical SMILES for 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3,8-triazaspiro[4.5]decan-2-one is C=C/C=C(\C=C/C)N1C(=O)NCC12CCNCC2.
What is the InChIKey of 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3,8-triazaspiro[4.5]decan-2-one?
The InChIKey is WWKPWZYBIMKWCP-GLNLJRCCSA-N. The full InChI is InChI=1S/C14H21N3O/c1-3-5-12(6-4-2)17-13(18)16-11-14(17)7-9-15-10-8-14/h3-6,15H,1,7-11H2,2H3,(H,16,18)/b6-4-,12-5+.
What are the key properties of 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3,8-triazaspiro[4.5]decan-2-one?
1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3,8-triazaspiro[4.5]decan-2-one has a molecular weight of 247.34 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3,8-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 142167724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).