9-deuterio-3,4-di(propan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene

C15H25N — CID 167425075

IUPAC9-deuterio-3,4-di(propan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene
SMILES[2H]C1=CC2CC1C1C2CN(C(C)C)C1C(C)C
InChIInChI=1S/C15H25N/c1-9(2)15-14-12-6-5-11(7-12)13(14)8-16(15)10(3)4/h5-6,9-15H,7-8H2,1-4H3/i6D
InChIKeySXJPBUNUIUJBCN-RAMDWTOOSA-N
MW220.38 g/mol
LogP3.17
Rot. Bonds2

About 9-deuterio-3,4-di(propan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene

9-deuterio-3,4-di(propan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene (PubChem CID 167425075) has the molecular formula C15H25N and a molecular weight of 220.38 g/mol. Its IUPAC name is 9-deuterio-3,4-di(propan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene.

Molecular Properties

Compound Name9-deuterio-3,4-di(propan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene
PubChem CID167425075
Molecular FormulaC15H25N
Molecular Weight220.38 g/mol
Exact Mass220.20
IUPAC Name9-deuterio-3,4-di(propan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene
SMILES[2H]C1=CC2CC1C1C2CN(C(C)C)C1C(C)C
InChIInChI=1S/C15H25N/c1-9(2)15-14-12-6-5-11(7-12)13(14)8-16(15)10(3)4/h5-6,9-15H,7-8H2,1-4H3/i6D
InChIKeySXJPBUNUIUJBCN-RAMDWTOOSA-N
XLogP3.17
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.38
LogP ≤ 53.17
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

3,4-di(propan-2-yl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene
CID 167425064
4,5-di(propan-2-yl)-4-azatricyclo[5.2.1.02,6]decan-8-ol
CID 167425034
(2R)-2,3-di(propan-2-yl)-3-azabicyclo[3.2.0]heptane
CID 166831910
(1R,2R,5S)-6,6-dimethyl-2,3-di(propan-2-yl)-3-azabicyclo[3.1.0]hexane
CID 170300237
2-methyl-4,5-di(propan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene
CID 174169269
1-[2,6-dimethyl-3,4-di(propan-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 176827753
(2S,3R)-1,2-di(propan-2-yl)pyrrolidin-3-ol
CID 146572367
(2S,6R)-4-ethylsulfonyl-4-azatricyclo[5.2.1.02,6]dec-8-ene
CID 154841528
(1S,2R,5R)-3-methyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane
CID 68574217
heptacyclo[17.2.1.15,8.112,15.02,18.04,9.011,16]tetracosa-6,13,20-triene
CID 22949633
(2R)-2-ethyl-1-propan-2-ylaziridine
CID 59459524
7,7-dimethyl-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane
CID 121400498

Frequently Asked Questions

What is the IUPAC name of 9-deuterio-3,4-di(propan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene?
The IUPAC name of 9-deuterio-3,4-di(propan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene (CID 167425075) is 9-deuterio-3,4-di(propan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene.
What is the SMILES notation for 9-deuterio-3,4-di(propan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene?
The canonical SMILES for 9-deuterio-3,4-di(propan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene is [2H]C1=CC2CC1C1C2CN(C(C)C)C1C(C)C.
What is the InChIKey of 9-deuterio-3,4-di(propan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene?
The InChIKey is SXJPBUNUIUJBCN-RAMDWTOOSA-N. The full InChI is InChI=1S/C15H25N/c1-9(2)15-14-12-6-5-11(7-12)13(14)8-16(15)10(3)4/h5-6,9-15H,7-8H2,1-4H3/i6D.
What are the key properties of 9-deuterio-3,4-di(propan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene?
9-deuterio-3,4-di(propan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene has a molecular weight of 220.38 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-deuterio-3,4-di(propan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene is sourced from PubChem (CID 167425075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).