(E)-but-2-ene;5-[(E)-but-1-enyl]-12-cyclopentyl-10-ethyl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene;ethane

C24H39N5 — CID 142188291

IUPAC(E)-but-2-ene;5-[(E)-but-1-enyl]-12-cyclopentyl-10-ethyl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene;ethane
SMILESC/C=C/C.CC.CC/C=C/c1nnc2n1CCc1c(CC)nn(C3CCCC3)c1-2
InChIInChI=1S/C18H25N5.C4H8.C2H6/c1-3-5-10-16-19-20-18-17-14(11-12-22(16)18)15(4-2)21-23(17)13-8-6-7-9-13;1-3-4-2;1-2/h5,10,13H,3-4,6-9,11-12H2,1-2H3;3-4H,1-2H3;1-2H3/b10-5+;4-3+;
InChIKeySXYGNSONUCWNPU-WSNXUJBESA-N
MW397.61 g/mol
LogP6.41
Rot. Bonds4

About (E)-but-2-ene;5-[(E)-but-1-enyl]-12-cyclopentyl-10-ethyl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene;ethane

(E)-but-2-ene;5-[(E)-but-1-enyl]-12-cyclopentyl-10-ethyl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene;ethane (PubChem CID 142188291) has the molecular formula C24H39N5 and a molecular weight of 397.61 g/mol. Its IUPAC name is (E)-but-2-ene;5-[(E)-but-1-enyl]-12-cyclopentyl-10-ethyl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene;ethane.

Molecular Properties

Compound Name(E)-but-2-ene;5-[(E)-but-1-enyl]-12-cyclopentyl-10-ethyl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene;ethane
PubChem CID142188291
Molecular FormulaC24H39N5
Molecular Weight397.61 g/mol
Exact Mass397.32
IUPAC Name(E)-but-2-ene;5-[(E)-but-1-enyl]-12-cyclopentyl-10-ethyl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene;ethane
SMILESC/C=C/C.CC.CC/C=C/c1nnc2n1CCc1c(CC)nn(C3CCCC3)c1-2
InChIInChI=1S/C18H25N5.C4H8.C2H6/c1-3-5-10-16-19-20-18-17-14(11-12-22(16)18)15(4-2)21-23(17)13-8-6-7-9-13;1-3-4-2;1-2/h5,10,13H,3-4,6-9,11-12H2,1-2H3;3-4H,1-2H3;1-2H3/b10-5+;4-3+;
InChIKeySXYGNSONUCWNPU-WSNXUJBESA-N
XLogP6.41
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.61
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-but-2-ene;5-[(E)-but-1-enyl]-12-cyclopentyl-10-ethyl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene;ethane with MolForge

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Related Compounds

12-Cyclopentyl-10-ethyl-5-phenyl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene
CID 9797729
9-cyclopentyl-5,6-dihydro-7-ethyl-3-(tert-butyl)-9H-pyrazolo-[3,4-c]-1,2,4-triazolo[4,3-alpha]pyridine
CID 9810934
5,12-Dicyclopentyl-10-ethyl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene
CID 9858486
12-Cyclopentyl-10-ethyl-5-propyl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene
CID 9944133
12-Cyclopentyl-10-ethyl-5-(2-methylphenyl)-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene
CID 10132445
5-Benzyl-12-cyclopentyl-10-ethyl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene
CID 10132446
12-Cyclopentyl-10-ethyl-5-(1-methylcyclohexyl)-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene
CID 10269508
12-Cyclopentyl-10-ethyl-5-methyl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene
CID 16103076
12-Cyclopentyl-5,10-diethyl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene
CID 16103077
5-Butyl-12-cyclopentyl-10-ethyl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene
CID 16103078
12-Cyclopentyl-10-ethyl-5-(oxan-4-yl)-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene
CID 16103079
5-Cyclobutyl-12-cyclopentyl-10-ethyl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene
CID 16103086

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-ene;5-[(E)-but-1-enyl]-12-cyclopentyl-10-ethyl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene;ethane?
The IUPAC name of (E)-but-2-ene;5-[(E)-but-1-enyl]-12-cyclopentyl-10-ethyl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene;ethane (CID 142188291) is (E)-but-2-ene;5-[(E)-but-1-enyl]-12-cyclopentyl-10-ethyl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene;ethane.
What is the SMILES notation for (E)-but-2-ene;5-[(E)-but-1-enyl]-12-cyclopentyl-10-ethyl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene;ethane?
The canonical SMILES for (E)-but-2-ene;5-[(E)-but-1-enyl]-12-cyclopentyl-10-ethyl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene;ethane is C/C=C/C.CC.CC/C=C/c1nnc2n1CCc1c(CC)nn(C3CCCC3)c1-2.
What is the InChIKey of (E)-but-2-ene;5-[(E)-but-1-enyl]-12-cyclopentyl-10-ethyl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene;ethane?
The InChIKey is SXYGNSONUCWNPU-WSNXUJBESA-N. The full InChI is InChI=1S/C18H25N5.C4H8.C2H6/c1-3-5-10-16-19-20-18-17-14(11-12-22(16)18)15(4-2)21-23(17)13-8-6-7-9-13;1-3-4-2;1-2/h5,10,13H,3-4,6-9,11-12H2,1-2H3;3-4H,1-2H3;1-2H3/b10-5+;4-3+;.
What are the key properties of (E)-but-2-ene;5-[(E)-but-1-enyl]-12-cyclopentyl-10-ethyl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene;ethane?
(E)-but-2-ene;5-[(E)-but-1-enyl]-12-cyclopentyl-10-ethyl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene;ethane has a molecular weight of 397.61 g/mol, XLogP of 6.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-ene;5-[(E)-but-1-enyl]-12-cyclopentyl-10-ethyl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene;ethane is sourced from PubChem (CID 142188291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).