3-[1-(7-tert-butylnaphthalen-2-yl)propan-2-yl]isoquinoline

C26H27N — CID 146199056

IUPAC3-[1-(7-tert-butylnaphthalen-2-yl)propan-2-yl]isoquinoline
SMILESCC(Cc1ccc2ccc(C(C)(C)C)cc2c1)c1cc2ccccc2cn1
InChIInChI=1S/C26H27N/c1-18(25-16-21-7-5-6-8-22(21)17-27-25)13-19-9-10-20-11-12-24(26(2,3)4)15-23(20)14-19/h5-12,14-18H,13H2,1-4H3
InChIKeyOAYDMZFLSOQMTQ-UHFFFAOYSA-N
MW353.51 g/mol
LogP7.03
Rot. Bonds3

About 3-[1-(7-tert-butylnaphthalen-2-yl)propan-2-yl]isoquinoline

3-[1-(7-tert-butylnaphthalen-2-yl)propan-2-yl]isoquinoline (PubChem CID 146199056) has the molecular formula C26H27N and a molecular weight of 353.51 g/mol. Its IUPAC name is 3-[1-(7-tert-butylnaphthalen-2-yl)propan-2-yl]isoquinoline.

Molecular Properties

Compound Name3-[1-(7-tert-butylnaphthalen-2-yl)propan-2-yl]isoquinoline
PubChem CID146199056
Molecular FormulaC26H27N
Molecular Weight353.51 g/mol
Exact Mass353.21
IUPAC Name3-[1-(7-tert-butylnaphthalen-2-yl)propan-2-yl]isoquinoline
SMILESCC(Cc1ccc2ccc(C(C)(C)C)cc2c1)c1cc2ccccc2cn1
InChIInChI=1S/C26H27N/c1-18(25-16-21-7-5-6-8-22(21)17-27-25)13-19-9-10-20-11-12-24(26(2,3)4)15-23(20)14-19/h5-12,14-18H,13H2,1-4H3
InChIKeyOAYDMZFLSOQMTQ-UHFFFAOYSA-N
XLogP7.03
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.51
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-tert-butyl-6-(2-naphthalen-2-ylpropyl)isoquinoline
CID 167048597
6-(2-isoquinolin-6-ylpropyl)-3-propan-2-ylisoquinoline
CID 162748529
1,3-ditert-butyl-5-(2-methylpropyl)benzene;2-(2-methylpropyl)naphthalene
CID 159258781
1-(7-tert-butylnaphthalen-2-yl)-2-quinolin-3-ylpropan-2-ol
CID 91563898
3-(3-methylbutan-2-yl)isoquinoline
CID 176748881
(1R)-1-isoquinolin-3-ylethanamine
CID 131033550
2-[[2-[(4-tert-butylphenyl)methyl]phenyl]methyl]naphthalene
CID 86082412
2-tert-butyl-7-phenylmethoxynaphthalene
CID 146249475
2,6-ditert-butylanthracene
CID 15740416
2-(2,3-dimethylbutan-2-yl)anthracene
CID 173439325
2-methyl-3-naphthalen-2-ylpropane-1,1-diol
CID 20647932
3-[5-tert-butyl-2-(4-tert-butyl-2-isoquinolin-3-ylphenyl)phenyl]isoquinoline
CID 155908966

Frequently Asked Questions

What is the IUPAC name of 3-[1-(7-tert-butylnaphthalen-2-yl)propan-2-yl]isoquinoline?
The IUPAC name of 3-[1-(7-tert-butylnaphthalen-2-yl)propan-2-yl]isoquinoline (CID 146199056) is 3-[1-(7-tert-butylnaphthalen-2-yl)propan-2-yl]isoquinoline.
What is the SMILES notation for 3-[1-(7-tert-butylnaphthalen-2-yl)propan-2-yl]isoquinoline?
The canonical SMILES for 3-[1-(7-tert-butylnaphthalen-2-yl)propan-2-yl]isoquinoline is CC(Cc1ccc2ccc(C(C)(C)C)cc2c1)c1cc2ccccc2cn1.
What is the InChIKey of 3-[1-(7-tert-butylnaphthalen-2-yl)propan-2-yl]isoquinoline?
The InChIKey is OAYDMZFLSOQMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N/c1-18(25-16-21-7-5-6-8-22(21)17-27-25)13-19-9-10-20-11-12-24(26(2,3)4)15-23(20)14-19/h5-12,14-18H,13H2,1-4H3.
What are the key properties of 3-[1-(7-tert-butylnaphthalen-2-yl)propan-2-yl]isoquinoline?
3-[1-(7-tert-butylnaphthalen-2-yl)propan-2-yl]isoquinoline has a molecular weight of 353.51 g/mol, XLogP of 7.03, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(7-tert-butylnaphthalen-2-yl)propan-2-yl]isoquinoline is sourced from PubChem (CID 146199056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).