1-propan-2-yladamantane;4-propan-2-yl-1-azabicyclo[2.2.2]octane;8-propan-2-ylspiro[2.5]oct-5-ene

C34H59N — CID 160851937

IUPAC1-propan-2-yladamantane;4-propan-2-yl-1-azabicyclo[2.2.2]octane;8-propan-2-ylspiro[2.5]oct-5-ene
SMILESCC(C)C12CC3CC(CC(C3)C1)C2.CC(C)C12CCN(CC1)CC2.CC(C)C1CC=CCC12CC2
InChIInChI=1S/C13H22.C11H18.C10H19N/c1-9(2)13-6-10-3-11(7-13)5-12(4-10)8-13;1-9(2)10-5-3-4-6-11(10)7-8-11;1-9(2)10-3-6-11(7-4-10)8-5-10/h9-12H,3-8H2,1-2H3;3-4,9-10H,5-8H2,1-2H3;9H,3-8H2,1-2H3
InChIKeySJJHRVROFUZBDQ-UHFFFAOYSA-N
MW481.85 g/mol
LogP9.38
Rot. Bonds3

About 1-propan-2-yladamantane;4-propan-2-yl-1-azabicyclo[2.2.2]octane;8-propan-2-ylspiro[2.5]oct-5-ene

1-propan-2-yladamantane;4-propan-2-yl-1-azabicyclo[2.2.2]octane;8-propan-2-ylspiro[2.5]oct-5-ene (PubChem CID 160851937) has the molecular formula C34H59N and a molecular weight of 481.85 g/mol. Its IUPAC name is 1-propan-2-yladamantane;4-propan-2-yl-1-azabicyclo[2.2.2]octane;8-propan-2-ylspiro[2.5]oct-5-ene.

Molecular Properties

Compound Name1-propan-2-yladamantane;4-propan-2-yl-1-azabicyclo[2.2.2]octane;8-propan-2-ylspiro[2.5]oct-5-ene
PubChem CID160851937
Molecular FormulaC34H59N
Molecular Weight481.85 g/mol
Exact Mass481.46
IUPAC Name1-propan-2-yladamantane;4-propan-2-yl-1-azabicyclo[2.2.2]octane;8-propan-2-ylspiro[2.5]oct-5-ene
SMILESCC(C)C12CC3CC(CC(C3)C1)C2.CC(C)C12CCN(CC1)CC2.CC(C)C1CC=CCC12CC2
InChIInChI=1S/C13H22.C11H18.C10H19N/c1-9(2)13-6-10-3-11(7-13)5-12(4-10)8-13;1-9(2)10-5-3-4-6-11(10)7-8-11;1-9(2)10-3-6-11(7-4-10)8-5-10/h9-12H,3-8H2,1-2H3;3-4,9-10H,5-8H2,1-2H3;9H,3-8H2,1-2H3
InChIKeySJJHRVROFUZBDQ-UHFFFAOYSA-N
XLogP9.38
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.85
LogP ≤ 59.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[1-(2-ethylcyclohexyl)pentyl]cyclohexyl]cyclohexene;(Z)-hept-3-ene;4-(3-methylcyclohexyl)-1-pentylpiperidine
CID 144601028
Adamantane;1-azabicyclo[2.2.2]octane;spiro[2.5]oct-6-ene
CID 157220030
(8S,16E)-8,23,37,37-tetramethyl-26-propan-2-yl-5,12,21,28-tetrazahexacyclo[26.2.2.22,5.27,10.212,15.218,21]tetracont-16-ene
CID 143907224

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yladamantane;4-propan-2-yl-1-azabicyclo[2.2.2]octane;8-propan-2-ylspiro[2.5]oct-5-ene?
The IUPAC name of 1-propan-2-yladamantane;4-propan-2-yl-1-azabicyclo[2.2.2]octane;8-propan-2-ylspiro[2.5]oct-5-ene (CID 160851937) is 1-propan-2-yladamantane;4-propan-2-yl-1-azabicyclo[2.2.2]octane;8-propan-2-ylspiro[2.5]oct-5-ene.
What is the SMILES notation for 1-propan-2-yladamantane;4-propan-2-yl-1-azabicyclo[2.2.2]octane;8-propan-2-ylspiro[2.5]oct-5-ene?
The canonical SMILES for 1-propan-2-yladamantane;4-propan-2-yl-1-azabicyclo[2.2.2]octane;8-propan-2-ylspiro[2.5]oct-5-ene is CC(C)C12CC3CC(CC(C3)C1)C2.CC(C)C12CCN(CC1)CC2.CC(C)C1CC=CCC12CC2.
What is the InChIKey of 1-propan-2-yladamantane;4-propan-2-yl-1-azabicyclo[2.2.2]octane;8-propan-2-ylspiro[2.5]oct-5-ene?
The InChIKey is SJJHRVROFUZBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22.C11H18.C10H19N/c1-9(2)13-6-10-3-11(7-13)5-12(4-10)8-13;1-9(2)10-5-3-4-6-11(10)7-8-11;1-9(2)10-3-6-11(7-4-10)8-5-10/h9-12H,3-8H2,1-2H3;3-4,9-10H,5-8H2,1-2H3;9H,3-8H2,1-2H3.
What are the key properties of 1-propan-2-yladamantane;4-propan-2-yl-1-azabicyclo[2.2.2]octane;8-propan-2-ylspiro[2.5]oct-5-ene?
1-propan-2-yladamantane;4-propan-2-yl-1-azabicyclo[2.2.2]octane;8-propan-2-ylspiro[2.5]oct-5-ene has a molecular weight of 481.85 g/mol, XLogP of 9.38, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yladamantane;4-propan-2-yl-1-azabicyclo[2.2.2]octane;8-propan-2-ylspiro[2.5]oct-5-ene is sourced from PubChem (CID 160851937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).