3-(4-tert-butylphenyl)-1-ethoxy-6-methoxyisoquinoline

C22H25NO2 — CID 170561180

IUPAC3-(4-tert-butylphenyl)-1-ethoxy-6-methoxyisoquinoline
SMILESCCOc1nc(-c2ccc(C(C)(C)C)cc2)cc2cc(OC)ccc12
InChIInChI=1S/C22H25NO2/c1-6-25-21-19-12-11-18(24-5)13-16(19)14-20(23-21)15-7-9-17(10-8-15)22(2,3)4/h7-14H,6H2,1-5H3
InChIKeyKAHJYBGJWYQBHT-UHFFFAOYSA-N
MW335.45 g/mol
LogP5.61
Rot. Bonds4

About 3-(4-tert-butylphenyl)-1-ethoxy-6-methoxyisoquinoline

3-(4-tert-butylphenyl)-1-ethoxy-6-methoxyisoquinoline (PubChem CID 170561180) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-1-ethoxy-6-methoxyisoquinoline.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-1-ethoxy-6-methoxyisoquinoline
PubChem CID170561180
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Name3-(4-tert-butylphenyl)-1-ethoxy-6-methoxyisoquinoline
SMILESCCOc1nc(-c2ccc(C(C)(C)C)cc2)cc2cc(OC)ccc12
InChIInChI=1S/C22H25NO2/c1-6-25-21-19-12-11-18(24-5)13-16(19)14-20(23-21)15-7-9-17(10-8-15)22(2,3)4/h7-14H,6H2,1-5H3
InChIKeyKAHJYBGJWYQBHT-UHFFFAOYSA-N
XLogP5.61
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.45
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-ethylpiperazin-1-yl)-6-methoxy-3-(4-methoxyphenyl)isoquinoline
CID 22503083
5-[4-(4-tert-butylphenyl)phenyl]-3-(4-methoxyphenyl)-1H-pyrazole
CID 166627944
7-(4-tert-butylphenyl)-2-(4-methoxyphenyl)quinoline-4-carboxylic acid
CID 162442478
4-tert-butyl-7-methoxy-2-phenylquinoline
CID 59716951
2,7-diethoxy-1,3,6,8-tetrakis(4-methoxyphenyl)pyrene
CID 163210798
4-(4-ethoxyphenyl)-2-methoxypyrimidine
CID 116903760
25,26,27-triethoxy-7,15,23-tris[2-(4-methoxyphenyl)propan-2-yl]-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaene
CID 101239745
1-tert-butyl-4-[(1S)-1-(4-methoxyphenyl)propyl]benzene
CID 137362247
2,4,6-tris(4-methoxyphenyl)pyrimidine
CID 11784296
1-N,6-N-bis(4-tert-butylphenyl)-3,8-bis(6-methoxynaphthalen-2-yl)-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine
CID 59308958
7,20-dimethoxyhexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaene
CID 58411039
2-amino-6-(4-ethoxyphenyl)-4-(4-methoxyphenyl)pyridine-3-carbonitrile
CID 5259045

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-1-ethoxy-6-methoxyisoquinoline?
The IUPAC name of 3-(4-tert-butylphenyl)-1-ethoxy-6-methoxyisoquinoline (CID 170561180) is 3-(4-tert-butylphenyl)-1-ethoxy-6-methoxyisoquinoline.
What is the SMILES notation for 3-(4-tert-butylphenyl)-1-ethoxy-6-methoxyisoquinoline?
The canonical SMILES for 3-(4-tert-butylphenyl)-1-ethoxy-6-methoxyisoquinoline is CCOc1nc(-c2ccc(C(C)(C)C)cc2)cc2cc(OC)ccc12.
What is the InChIKey of 3-(4-tert-butylphenyl)-1-ethoxy-6-methoxyisoquinoline?
The InChIKey is KAHJYBGJWYQBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO2/c1-6-25-21-19-12-11-18(24-5)13-16(19)14-20(23-21)15-7-9-17(10-8-15)22(2,3)4/h7-14H,6H2,1-5H3.
What are the key properties of 3-(4-tert-butylphenyl)-1-ethoxy-6-methoxyisoquinoline?
3-(4-tert-butylphenyl)-1-ethoxy-6-methoxyisoquinoline has a molecular weight of 335.45 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-1-ethoxy-6-methoxyisoquinoline is sourced from PubChem (CID 170561180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).