3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane

C15H24N2 — CID 176937509

IUPAC3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane
SMILESC=C/C(=C\C=C/C)N1CC2CC(C1)N2C(C)C
InChIInChI=1S/C15H24N2/c1-5-7-8-13(6-2)16-10-14-9-15(11-16)17(14)12(3)4/h5-8,12,14-15H,2,9-11H2,1,3-4H3/b7-5-,13-8+
InChIKeyJUTDTYVCKFSTIG-IPYMFYIGSA-N
MW232.37 g/mol
LogP2.80
Rot. Bonds4

About 3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane

3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 176937509) has the molecular formula C15H24N2 and a molecular weight of 232.37 g/mol. Its IUPAC name is 3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane
PubChem CID176937509
Molecular FormulaC15H24N2
Molecular Weight232.37 g/mol
Exact Mass232.19
IUPAC Name3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane
SMILESC=C/C(=C\C=C/C)N1CC2CC(C1)N2C(C)C
InChIInChI=1S/C15H24N2/c1-5-7-8-13(6-2)16-10-14-9-15(11-16)17(14)12(3)4/h5-8,12,14-15H,2,9-11H2,1,3-4H3/b7-5-,13-8+
InChIKeyJUTDTYVCKFSTIG-IPYMFYIGSA-N
XLogP2.80
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Hexa-2,4-dien-3-yl-5-methyl-2,5-diazabicyclo[2.2.0]hexane
CID 123172760
6-[(6-Methylidene-1-propyl-3-pyridinyl)methyl]-3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane
CID 134506693
1-[1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-methylazetidin-3-yl]piperidine
CID 139456189
3-Methyl-6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptane
CID 170042970
(2E)-N,N-dimethyl-4-[3-methylidene-4-(1-methylpiperidin-4-yl)piperazin-1-yl]penta-2,4-dien-1-amine
CID 176557391
ethane;3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane
CID 176937508
ethane;6-[(3E)-hexa-1,3,5-trien-3-yl]-6-azabicyclo[3.1.1]heptane
CID 176937738
6-methyl-1-[2-(2-methylpiperidin-1-yl)ethyl]-2H-pyridine
CID 411154
1-[(3Z)-hexa-1,3,5-trien-2-yl]-4-pentylpiperazine
CID 143071759
1-[(3E)-5-piperidin-1-ylpenta-1,3-dien-2-yl]-4-propan-2-ylpiperazine
CID 157211575
1-(1-Buta-1,3-dien-2-ylazetidin-3-yl)piperidine
CID 165114257
6-Buta-1,3-dien-2-yl-3-methyl-3,6-diazabicyclo[3.1.1]heptane
CID 168983155

Frequently Asked Questions

What is the IUPAC name of 3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane (CID 176937509) is 3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane is C=C/C(=C\C=C/C)N1CC2CC(C1)N2C(C)C.
What is the InChIKey of 3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is JUTDTYVCKFSTIG-IPYMFYIGSA-N. The full InChI is InChI=1S/C15H24N2/c1-5-7-8-13(6-2)16-10-14-9-15(11-16)17(14)12(3)4/h5-8,12,14-15H,2,9-11H2,1,3-4H3/b7-5-,13-8+.
What are the key properties of 3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane?
3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 232.37 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 176937509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).