7-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-ol

C28H36N4O — CID 45486341

IUPAC7-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESCCCN(CCN1CCN(c2nccc3ccccc23)CC1)C1CCc2ccc(O)cc2C1
InChIInChI=1S/C28H36N4O/c1-2-13-31(25-9-7-22-8-10-26(33)21-24(22)20-25)17-14-30-15-18-32(19-16-30)28-27-6-4-3-5-23(27)11-12-29-28/h3-6,8,10-12,21,25,33H,2,7,9,13-20H2,1H3
InChIKeyLSHBKBMJDZRGEU-UHFFFAOYSA-N
MW444.62 g/mol
LogP4.33
Rot. Bonds7

About 7-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-ol

7-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 45486341) has the molecular formula C28H36N4O and a molecular weight of 444.62 g/mol. Its IUPAC name is 7-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

Compound Name7-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-ol
PubChem CID45486341
Molecular FormulaC28H36N4O
Molecular Weight444.62 g/mol
Exact Mass444.29
IUPAC Name7-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESCCCN(CCN1CCN(c2nccc3ccccc23)CC1)C1CCc2ccc(O)cc2C1
InChIInChI=1S/C28H36N4O/c1-2-13-31(25-9-7-22-8-10-26(33)21-24(22)20-25)17-14-30-15-18-32(19-16-30)28-27-6-4-3-5-23(27)11-12-29-28/h3-6,8,10-12,21,25,33H,2,7,9,13-20H2,1H3
InChIKeyLSHBKBMJDZRGEU-UHFFFAOYSA-N
XLogP4.33
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-ol?
The IUPAC name of 7-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-ol (CID 45486341) is 7-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-ol.
What is the SMILES notation for 7-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-ol?
The canonical SMILES for 7-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-ol is CCCN(CCN1CCN(c2nccc3ccccc23)CC1)C1CCc2ccc(O)cc2C1.
What is the InChIKey of 7-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-ol?
The InChIKey is LSHBKBMJDZRGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O/c1-2-13-31(25-9-7-22-8-10-26(33)21-24(22)20-25)17-14-30-15-18-32(19-16-30)28-27-6-4-3-5-23(27)11-12-29-28/h3-6,8,10-12,21,25,33H,2,7,9,13-20H2,1H3.
What are the key properties of 7-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-ol?
7-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 444.62 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 45486341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).