4-[(4Z)-6-methylhepta-2,4,6-trien-3-yl]-1,4,9-triazaspiro[5.5]undecan-2-one

C16H25N3O — CID 171627600

IUPAC4-[(4Z)-6-methylhepta-2,4,6-trien-3-yl]-1,4,9-triazaspiro[5.5]undecan-2-one
SMILESC=C(C)/C=C\C(=CC)N1CC(=O)NC2(CCNCC2)C1
InChIInChI=1S/C16H25N3O/c1-4-14(6-5-13(2)3)19-11-15(20)18-16(12-19)7-9-17-10-8-16/h4-6,17H,2,7-12H2,1,3H3,(H,18,20)/b6-5-,14-4?
InChIKeyVKJSSWAJFUQDRG-VGDUAIHJSA-N
MW275.40 g/mol
LogP1.58
Rot. Bonds3

About 4-[(4Z)-6-methylhepta-2,4,6-trien-3-yl]-1,4,9-triazaspiro[5.5]undecan-2-one

4-[(4Z)-6-methylhepta-2,4,6-trien-3-yl]-1,4,9-triazaspiro[5.5]undecan-2-one (PubChem CID 171627600) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 4-[(4Z)-6-methylhepta-2,4,6-trien-3-yl]-1,4,9-triazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name4-[(4Z)-6-methylhepta-2,4,6-trien-3-yl]-1,4,9-triazaspiro[5.5]undecan-2-one
PubChem CID171627600
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name4-[(4Z)-6-methylhepta-2,4,6-trien-3-yl]-1,4,9-triazaspiro[5.5]undecan-2-one
SMILESC=C(C)/C=C\C(=CC)N1CC(=O)NC2(CCNCC2)C1
InChIInChI=1S/C16H25N3O/c1-4-14(6-5-13(2)3)19-11-15(20)18-16(12-19)7-9-17-10-8-16/h4-6,17H,2,7-12H2,1,3H3,(H,18,20)/b6-5-,14-4?
InChIKeyVKJSSWAJFUQDRG-VGDUAIHJSA-N
XLogP1.58
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(4Z)-6-methylhepta-2,4,6-trien-3-yl]-1,4,9-triazaspiro[5.5]undecan-2-one?
The IUPAC name of 4-[(4Z)-6-methylhepta-2,4,6-trien-3-yl]-1,4,9-triazaspiro[5.5]undecan-2-one (CID 171627600) is 4-[(4Z)-6-methylhepta-2,4,6-trien-3-yl]-1,4,9-triazaspiro[5.5]undecan-2-one.
What is the SMILES notation for 4-[(4Z)-6-methylhepta-2,4,6-trien-3-yl]-1,4,9-triazaspiro[5.5]undecan-2-one?
The canonical SMILES for 4-[(4Z)-6-methylhepta-2,4,6-trien-3-yl]-1,4,9-triazaspiro[5.5]undecan-2-one is C=C(C)/C=C\C(=CC)N1CC(=O)NC2(CCNCC2)C1.
What is the InChIKey of 4-[(4Z)-6-methylhepta-2,4,6-trien-3-yl]-1,4,9-triazaspiro[5.5]undecan-2-one?
The InChIKey is VKJSSWAJFUQDRG-VGDUAIHJSA-N. The full InChI is InChI=1S/C16H25N3O/c1-4-14(6-5-13(2)3)19-11-15(20)18-16(12-19)7-9-17-10-8-16/h4-6,17H,2,7-12H2,1,3H3,(H,18,20)/b6-5-,14-4?.
What are the key properties of 4-[(4Z)-6-methylhepta-2,4,6-trien-3-yl]-1,4,9-triazaspiro[5.5]undecan-2-one?
4-[(4Z)-6-methylhepta-2,4,6-trien-3-yl]-1,4,9-triazaspiro[5.5]undecan-2-one has a molecular weight of 275.40 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4Z)-6-methylhepta-2,4,6-trien-3-yl]-1,4,9-triazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 171627600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).