3,4-dideuterio-1-(3,5-dimethylphenyl)-5,7-dimethyl-6-propan-2-ylisoquinoline

C22H25N — CID 158307061

IUPAC3,4-dideuterio-1-(3,5-dimethylphenyl)-5,7-dimethyl-6-propan-2-ylisoquinoline
SMILES[2H]c1nc(-c2cc(C)cc(C)c2)c2cc(C)c(C(C)C)c(C)c2c1[2H]
InChIInChI=1S/C22H25N/c1-13(2)21-16(5)12-20-19(17(21)6)7-8-23-22(20)18-10-14(3)9-15(4)11-18/h7-13H,1-6H3/i7D,8D
InChIKeySAEOADLHPXRARK-QTQOOCSTSA-N
MW305.46 g/mol
LogP6.26
Rot. Bonds2

About 3,4-dideuterio-1-(3,5-dimethylphenyl)-5,7-dimethyl-6-propan-2-ylisoquinoline

3,4-dideuterio-1-(3,5-dimethylphenyl)-5,7-dimethyl-6-propan-2-ylisoquinoline (PubChem CID 158307061) has the molecular formula C22H25N and a molecular weight of 305.46 g/mol. Its IUPAC name is 3,4-dideuterio-1-(3,5-dimethylphenyl)-5,7-dimethyl-6-propan-2-ylisoquinoline.

Molecular Properties

Compound Name3,4-dideuterio-1-(3,5-dimethylphenyl)-5,7-dimethyl-6-propan-2-ylisoquinoline
PubChem CID158307061
Molecular FormulaC22H25N
Molecular Weight305.46 g/mol
Exact Mass305.21
IUPAC Name3,4-dideuterio-1-(3,5-dimethylphenyl)-5,7-dimethyl-6-propan-2-ylisoquinoline
SMILES[2H]c1nc(-c2cc(C)cc(C)c2)c2cc(C)c(C(C)C)c(C)c2c1[2H]
InChIInChI=1S/C22H25N/c1-13(2)21-16(5)12-20-19(17(21)6)7-8-23-22(20)18-10-14(3)9-15(4)11-18/h7-13H,1-6H3/i7D,8D
InChIKeySAEOADLHPXRARK-QTQOOCSTSA-N
XLogP6.26
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.46
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3,4-dideuterio-1-(3,5-dimethylphenyl)-5,7-dimethyl-6-propan-2-ylisoquinoline with MolForge

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Related Compounds

bis(3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-5,7-dimethyl-6-propan-2-ylisoquinoline);(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 162459312
2-(4-tert-butylphenyl)-5-deuterio-7-(3,5-dimethylphenyl)-3-propan-2-ylthieno[2,3-c]pyridine
CID 164932099
6-(cyclopentylmethyl)-3,4-dideuterio-1-(2-deuterio-3,5-dimethylphenyl)-7-methylisoquinoline
CID 177065423
propan-2-ol;1,3,5-trimethylbenzene;1,3,5-trimethyl-2,4-di(propan-2-yl)benzene;1,3,5-trimethyl-2-propan-2-ylbenzene;1,3,5-trimethyl-2,4,6-tri(propan-2-yl)benzene
CID 161101106
[1-(3,5-dimethylphenyl)-7-propan-2-ylisoquinolin-5-yl]-trimethylsilane
CID 140609491
4-(3,5-dimethylphenyl)-7-propan-2-ylquinazoline
CID 138464518
1-(3,5-dimethylphenyl)-6-(1,1,1-trideuteriopropan-2-yl)isoquinoline
CID 158566063
6-cyclopentyl-3-deuterio-1-(3-methyl-5-propan-2-ylphenyl)isoquinoline
CID 155639325
4-(3,5-dimethylphenyl)-8,9-dimethylbenzo[f]isoquinoline
CID 159366512
N-methyl-1-(2,4,6-trimethylphenyl)ethanamine
CID 16770838
6-(cyclopentylmethyl)-3,4-dideuterio-1-(2-deuterio-3,5-dimethylphenyl)isoquinoline
CID 159096186
4-(3,5-dimethylphenyl)-5-methyl-2-propan-2-yl-1H-pyrimidin-6-one
CID 136691706

Frequently Asked Questions

What is the IUPAC name of 3,4-dideuterio-1-(3,5-dimethylphenyl)-5,7-dimethyl-6-propan-2-ylisoquinoline?
The IUPAC name of 3,4-dideuterio-1-(3,5-dimethylphenyl)-5,7-dimethyl-6-propan-2-ylisoquinoline (CID 158307061) is 3,4-dideuterio-1-(3,5-dimethylphenyl)-5,7-dimethyl-6-propan-2-ylisoquinoline.
What is the SMILES notation for 3,4-dideuterio-1-(3,5-dimethylphenyl)-5,7-dimethyl-6-propan-2-ylisoquinoline?
The canonical SMILES for 3,4-dideuterio-1-(3,5-dimethylphenyl)-5,7-dimethyl-6-propan-2-ylisoquinoline is [2H]c1nc(-c2cc(C)cc(C)c2)c2cc(C)c(C(C)C)c(C)c2c1[2H].
What is the InChIKey of 3,4-dideuterio-1-(3,5-dimethylphenyl)-5,7-dimethyl-6-propan-2-ylisoquinoline?
The InChIKey is SAEOADLHPXRARK-QTQOOCSTSA-N. The full InChI is InChI=1S/C22H25N/c1-13(2)21-16(5)12-20-19(17(21)6)7-8-23-22(20)18-10-14(3)9-15(4)11-18/h7-13H,1-6H3/i7D,8D.
What are the key properties of 3,4-dideuterio-1-(3,5-dimethylphenyl)-5,7-dimethyl-6-propan-2-ylisoquinoline?
3,4-dideuterio-1-(3,5-dimethylphenyl)-5,7-dimethyl-6-propan-2-ylisoquinoline has a molecular weight of 305.46 g/mol, XLogP of 6.26, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dideuterio-1-(3,5-dimethylphenyl)-5,7-dimethyl-6-propan-2-ylisoquinoline is sourced from PubChem (CID 158307061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).