3-tert-butyl-6-(2-naphthalen-2-ylpropyl)isoquinoline

C26H27N — CID 167048597

IUPAC3-tert-butyl-6-(2-naphthalen-2-ylpropyl)isoquinoline
SMILESCC(Cc1ccc2cnc(C(C)(C)C)cc2c1)c1ccc2ccccc2c1
InChIInChI=1S/C26H27N/c1-18(21-12-11-20-7-5-6-8-22(20)15-21)13-19-9-10-23-17-27-25(26(2,3)4)16-24(23)14-19/h5-12,14-18H,13H2,1-4H3
InChIKeyPMXYRCYTTBVNAG-UHFFFAOYSA-N
MW353.51 g/mol
LogP7.03
Rot. Bonds3

About 3-tert-butyl-6-(2-naphthalen-2-ylpropyl)isoquinoline

3-tert-butyl-6-(2-naphthalen-2-ylpropyl)isoquinoline (PubChem CID 167048597) has the molecular formula C26H27N and a molecular weight of 353.51 g/mol. Its IUPAC name is 3-tert-butyl-6-(2-naphthalen-2-ylpropyl)isoquinoline.

Molecular Properties

Compound Name3-tert-butyl-6-(2-naphthalen-2-ylpropyl)isoquinoline
PubChem CID167048597
Molecular FormulaC26H27N
Molecular Weight353.51 g/mol
Exact Mass353.21
IUPAC Name3-tert-butyl-6-(2-naphthalen-2-ylpropyl)isoquinoline
SMILESCC(Cc1ccc2cnc(C(C)(C)C)cc2c1)c1ccc2ccccc2c1
InChIInChI=1S/C26H27N/c1-18(21-12-11-20-7-5-6-8-22(20)15-21)13-19-9-10-23-17-27-25(26(2,3)4)16-24(23)14-19/h5-12,14-18H,13H2,1-4H3
InChIKeyPMXYRCYTTBVNAG-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-[1-(7-tert-butylnaphthalen-2-yl)propan-2-yl]isoquinoline
CID 146199056
6-(2-isoquinolin-6-ylpropyl)-3-propan-2-ylisoquinoline
CID 162748529
2-tert-butyl-5-(2-phenylpropyl)pyridine
CID 170131220
1,3-ditert-butyl-5-(2-methylpropyl)benzene;2-(2-methylpropyl)naphthalene
CID 159258781
3-tert-butylisoquinoline;2,2-dimethylpropane;ethane;pyridine
CID 159668510
1,2-ditert-butyl-4-(1-phenylpropan-2-yl)benzene
CID 101326632
2-propan-2-ylpentacene
CID 153380535
3-(2-methylpentan-2-yl)isoquinoline
CID 134524688
5-[1-(4-propan-2-ylphenyl)propan-2-yl]-1,2-benzoxazole
CID 138644732
2-(4-chloropentan-2-yl)naphthalene
CID 64719465
2-methyl-3-naphthalen-2-ylpropane-1,1-diol
CID 20647932
2-(2-chlorobutyl)naphthalene
CID 21490588

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-(2-naphthalen-2-ylpropyl)isoquinoline?
The IUPAC name of 3-tert-butyl-6-(2-naphthalen-2-ylpropyl)isoquinoline (CID 167048597) is 3-tert-butyl-6-(2-naphthalen-2-ylpropyl)isoquinoline.
What is the SMILES notation for 3-tert-butyl-6-(2-naphthalen-2-ylpropyl)isoquinoline?
The canonical SMILES for 3-tert-butyl-6-(2-naphthalen-2-ylpropyl)isoquinoline is CC(Cc1ccc2cnc(C(C)(C)C)cc2c1)c1ccc2ccccc2c1.
What is the InChIKey of 3-tert-butyl-6-(2-naphthalen-2-ylpropyl)isoquinoline?
The InChIKey is PMXYRCYTTBVNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N/c1-18(21-12-11-20-7-5-6-8-22(20)15-21)13-19-9-10-23-17-27-25(26(2,3)4)16-24(23)14-19/h5-12,14-18H,13H2,1-4H3.
What are the key properties of 3-tert-butyl-6-(2-naphthalen-2-ylpropyl)isoquinoline?
3-tert-butyl-6-(2-naphthalen-2-ylpropyl)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-tert-butyl-6-(2-naphthalen-2-ylpropyl)isoquinoline is sourced from PubChem (CID 167048597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).