6-[1-[4-[3-(4-methylphenyl)but-3-enyl]phenyl]propyl]isoquinoline

C29H29N — CID 134312258

IUPAC6-[1-[4-[3-(4-methylphenyl)but-3-enyl]phenyl]propyl]isoquinoline
SMILESC=C(CCc1ccc(C(CC)c2ccc3cnccc3c2)cc1)c1ccc(C)cc1
InChIInChI=1S/C29H29N/c1-4-29(27-15-16-28-20-30-18-17-26(28)19-27)25-13-9-23(10-14-25)8-7-22(3)24-11-5-21(2)6-12-24/h5-6,9-20,29H,3-4,7-8H2,1-2H3
InChIKeyHBBGKGDGOLROJR-UHFFFAOYSA-N
MW391.56 g/mol
LogP7.73
Rot. Bonds7

About 6-[1-[4-[3-(4-methylphenyl)but-3-enyl]phenyl]propyl]isoquinoline

6-[1-[4-[3-(4-methylphenyl)but-3-enyl]phenyl]propyl]isoquinoline (PubChem CID 134312258) has the molecular formula C29H29N and a molecular weight of 391.56 g/mol. Its IUPAC name is 6-[1-[4-[3-(4-methylphenyl)but-3-enyl]phenyl]propyl]isoquinoline.

Molecular Properties

Compound Name6-[1-[4-[3-(4-methylphenyl)but-3-enyl]phenyl]propyl]isoquinoline
PubChem CID134312258
Molecular FormulaC29H29N
Molecular Weight391.56 g/mol
Exact Mass391.23
IUPAC Name6-[1-[4-[3-(4-methylphenyl)but-3-enyl]phenyl]propyl]isoquinoline
SMILESC=C(CCc1ccc(C(CC)c2ccc3cnccc3c2)cc1)c1ccc(C)cc1
InChIInChI=1S/C29H29N/c1-4-29(27-15-16-28-20-30-18-17-26(28)19-27)25-13-9-23(10-14-25)8-7-22(3)24-11-5-21(2)6-12-24/h5-6,9-20,29H,3-4,7-8H2,1-2H3
InChIKeyHBBGKGDGOLROJR-UHFFFAOYSA-N
XLogP7.73
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.56
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

6-pentan-3-ylisoquinoline
CID 126576058
4-amino-1-isoquinolin-6-yl-3-(4-methylphenyl)butan-2-one
CID 157297734
ethane;6-methylisoquinoline
CID 145106291
N-[1-(4-methylphenyl)propyl]isoquinoline-6-sulfonamide
CID 164954176
1-isoquinolin-6-yl-4-phenylbutan-2-one
CID 58367623
2-isoquinolin-6-ylpropan-1-amine
CID 117280533
6-[5-[3-(4-methylphenyl)propoxy]-3-pyridinyl]isoquinoline
CID 142256049
3-methyl-6-(4-phenylbut-1-en-2-yl)quinoline
CID 143057310
2-(isoquinoline-6-carbonylamino)butanoic acid
CID 110485108
N-isoquinolin-6-yl-3-phenylpropanamide
CID 24999503
1-isoquinolin-6-yl-4-sulfanylbutane-1,2-diol
CID 171874310
2-isoquinolin-6-ylacetic acid
CID 19098542

Frequently Asked Questions

What is the IUPAC name of 6-[1-[4-[3-(4-methylphenyl)but-3-enyl]phenyl]propyl]isoquinoline?
The IUPAC name of 6-[1-[4-[3-(4-methylphenyl)but-3-enyl]phenyl]propyl]isoquinoline (CID 134312258) is 6-[1-[4-[3-(4-methylphenyl)but-3-enyl]phenyl]propyl]isoquinoline.
What is the SMILES notation for 6-[1-[4-[3-(4-methylphenyl)but-3-enyl]phenyl]propyl]isoquinoline?
The canonical SMILES for 6-[1-[4-[3-(4-methylphenyl)but-3-enyl]phenyl]propyl]isoquinoline is C=C(CCc1ccc(C(CC)c2ccc3cnccc3c2)cc1)c1ccc(C)cc1.
What is the InChIKey of 6-[1-[4-[3-(4-methylphenyl)but-3-enyl]phenyl]propyl]isoquinoline?
The InChIKey is HBBGKGDGOLROJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N/c1-4-29(27-15-16-28-20-30-18-17-26(28)19-27)25-13-9-23(10-14-25)8-7-22(3)24-11-5-21(2)6-12-24/h5-6,9-20,29H,3-4,7-8H2,1-2H3.
What are the key properties of 6-[1-[4-[3-(4-methylphenyl)but-3-enyl]phenyl]propyl]isoquinoline?
6-[1-[4-[3-(4-methylphenyl)but-3-enyl]phenyl]propyl]isoquinoline has a molecular weight of 391.56 g/mol, XLogP of 7.73, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[4-[3-(4-methylphenyl)but-3-enyl]phenyl]propyl]isoquinoline is sourced from PubChem (CID 134312258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).