6-(cyclopentylmethyl)-3,4-dideuterio-1-(2-deuterio-3,5-dimethylphenyl)isoquinoline

C23H25N — CID 159096186

IUPAC6-(cyclopentylmethyl)-3,4-dideuterio-1-(2-deuterio-3,5-dimethylphenyl)isoquinoline
SMILES[2H]c1nc(-c2cc(C)cc(C)c2[2H])c2ccc(CC3CCCC3)cc2c1[2H]
InChIInChI=1S/C23H25N/c1-16-11-17(2)13-21(12-16)23-22-8-7-19(14-18-5-3-4-6-18)15-20(22)9-10-24-23/h7-13,15,18H,3-6,14H2,1-2H3/i9D,10D,12D
InChIKeyGJRUSXCUBNTZLA-ITUOOPJQSA-N
MW318.48 g/mol
LogP6.25
Rot. Bonds3

About 6-(cyclopentylmethyl)-3,4-dideuterio-1-(2-deuterio-3,5-dimethylphenyl)isoquinoline

6-(cyclopentylmethyl)-3,4-dideuterio-1-(2-deuterio-3,5-dimethylphenyl)isoquinoline (PubChem CID 159096186) has the molecular formula C23H25N and a molecular weight of 318.48 g/mol. Its IUPAC name is 6-(cyclopentylmethyl)-3,4-dideuterio-1-(2-deuterio-3,5-dimethylphenyl)isoquinoline.

Molecular Properties

Compound Name6-(cyclopentylmethyl)-3,4-dideuterio-1-(2-deuterio-3,5-dimethylphenyl)isoquinoline
PubChem CID159096186
Molecular FormulaC23H25N
Molecular Weight318.48 g/mol
Exact Mass318.22
IUPAC Name6-(cyclopentylmethyl)-3,4-dideuterio-1-(2-deuterio-3,5-dimethylphenyl)isoquinoline
SMILES[2H]c1nc(-c2cc(C)cc(C)c2[2H])c2ccc(CC3CCCC3)cc2c1[2H]
InChIInChI=1S/C23H25N/c1-16-11-17(2)13-21(12-16)23-22-8-7-19(14-18-5-3-4-6-18)15-20(22)9-10-24-23/h7-13,15,18H,3-6,14H2,1-2H3/i9D,10D,12D
InChIKeyGJRUSXCUBNTZLA-ITUOOPJQSA-N
XLogP6.25
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.48
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-(cyclopentylmethyl)-3,4-dideuterio-1-(2-deuterio-3,5-dimethylphenyl)isoquinoline?
The IUPAC name of 6-(cyclopentylmethyl)-3,4-dideuterio-1-(2-deuterio-3,5-dimethylphenyl)isoquinoline (CID 159096186) is 6-(cyclopentylmethyl)-3,4-dideuterio-1-(2-deuterio-3,5-dimethylphenyl)isoquinoline.
What is the SMILES notation for 6-(cyclopentylmethyl)-3,4-dideuterio-1-(2-deuterio-3,5-dimethylphenyl)isoquinoline?
The canonical SMILES for 6-(cyclopentylmethyl)-3,4-dideuterio-1-(2-deuterio-3,5-dimethylphenyl)isoquinoline is [2H]c1nc(-c2cc(C)cc(C)c2[2H])c2ccc(CC3CCCC3)cc2c1[2H].
What is the InChIKey of 6-(cyclopentylmethyl)-3,4-dideuterio-1-(2-deuterio-3,5-dimethylphenyl)isoquinoline?
The InChIKey is GJRUSXCUBNTZLA-ITUOOPJQSA-N. The full InChI is InChI=1S/C23H25N/c1-16-11-17(2)13-21(12-16)23-22-8-7-19(14-18-5-3-4-6-18)15-20(22)9-10-24-23/h7-13,15,18H,3-6,14H2,1-2H3/i9D,10D,12D.
What are the key properties of 6-(cyclopentylmethyl)-3,4-dideuterio-1-(2-deuterio-3,5-dimethylphenyl)isoquinoline?
6-(cyclopentylmethyl)-3,4-dideuterio-1-(2-deuterio-3,5-dimethylphenyl)isoquinoline has a molecular weight of 318.48 g/mol, XLogP of 6.25, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopentylmethyl)-3,4-dideuterio-1-(2-deuterio-3,5-dimethylphenyl)isoquinoline is sourced from PubChem (CID 159096186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).