5-tert-butyl-3,3-dideuterio-2-methyl-7,8,9,9a-tetrahydro-1H-benzo[de]isoquinoline

C17H25N — CID 171605768

IUPAC5-tert-butyl-3,3-dideuterio-2-methyl-7,8,9,9a-tetrahydro-1H-benzo[de]isoquinoline
SMILES[2H]C1([2H])c2cc(C(C)(C)C)cc3c2C(CCC3)CN1C
InChIInChI=1S/C17H25N/c1-17(2,3)15-8-12-6-5-7-13-10-18(4)11-14(9-15)16(12)13/h8-9,13H,5-7,10-11H2,1-4H3/i11D2
InChIKeyUFAQCQWPXIKLNW-ZWGOZCLVSA-N
MW245.41 g/mol
LogP3.85
Rot. Bonds

About 5-tert-butyl-3,3-dideuterio-2-methyl-7,8,9,9a-tetrahydro-1H-benzo[de]isoquinoline

5-tert-butyl-3,3-dideuterio-2-methyl-7,8,9,9a-tetrahydro-1H-benzo[de]isoquinoline (PubChem CID 171605768) has the molecular formula C17H25N and a molecular weight of 245.41 g/mol. Its IUPAC name is 5-tert-butyl-3,3-dideuterio-2-methyl-7,8,9,9a-tetrahydro-1H-benzo[de]isoquinoline.

Molecular Properties

Compound Name5-tert-butyl-3,3-dideuterio-2-methyl-7,8,9,9a-tetrahydro-1H-benzo[de]isoquinoline
PubChem CID171605768
Molecular FormulaC17H25N
Molecular Weight245.41 g/mol
Exact Mass245.21
IUPAC Name5-tert-butyl-3,3-dideuterio-2-methyl-7,8,9,9a-tetrahydro-1H-benzo[de]isoquinoline
SMILES[2H]C1([2H])c2cc(C(C)(C)C)cc3c2C(CCC3)CN1C
InChIInChI=1S/C17H25N/c1-17(2,3)15-8-12-6-5-7-13-10-18(4)11-14(9-15)16(12)13/h8-9,13H,5-7,10-11H2,1-4H3/i11D2
InChIKeyUFAQCQWPXIKLNW-ZWGOZCLVSA-N
XLogP3.85
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.41
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3,3-dideuterio-2-methyl-7,8,9,9a-tetrahydro-1H-benzo[de]isoquinoline?
The IUPAC name of 5-tert-butyl-3,3-dideuterio-2-methyl-7,8,9,9a-tetrahydro-1H-benzo[de]isoquinoline (CID 171605768) is 5-tert-butyl-3,3-dideuterio-2-methyl-7,8,9,9a-tetrahydro-1H-benzo[de]isoquinoline.
What is the SMILES notation for 5-tert-butyl-3,3-dideuterio-2-methyl-7,8,9,9a-tetrahydro-1H-benzo[de]isoquinoline?
The canonical SMILES for 5-tert-butyl-3,3-dideuterio-2-methyl-7,8,9,9a-tetrahydro-1H-benzo[de]isoquinoline is [2H]C1([2H])c2cc(C(C)(C)C)cc3c2C(CCC3)CN1C.
What is the InChIKey of 5-tert-butyl-3,3-dideuterio-2-methyl-7,8,9,9a-tetrahydro-1H-benzo[de]isoquinoline?
The InChIKey is UFAQCQWPXIKLNW-ZWGOZCLVSA-N. The full InChI is InChI=1S/C17H25N/c1-17(2,3)15-8-12-6-5-7-13-10-18(4)11-14(9-15)16(12)13/h8-9,13H,5-7,10-11H2,1-4H3/i11D2.
What are the key properties of 5-tert-butyl-3,3-dideuterio-2-methyl-7,8,9,9a-tetrahydro-1H-benzo[de]isoquinoline?
5-tert-butyl-3,3-dideuterio-2-methyl-7,8,9,9a-tetrahydro-1H-benzo[de]isoquinoline has a molecular weight of 245.41 g/mol, XLogP of 3.85, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3,3-dideuterio-2-methyl-7,8,9,9a-tetrahydro-1H-benzo[de]isoquinoline is sourced from PubChem (CID 171605768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).