5-(8-Hydroxy-7-piperidin-1-ylmethyl-isoquinolin-5-ylmethyl)-7-piperidin-1-ylmethyl-quinolin-8-ol

C31H36N4O2 — CID 136180343

IUPAC5-[[8-hydroxy-7-(piperidin-1-ylmethyl)isoquinolin-5-yl]methyl]-7-(piperidin-1-ylmethyl)quinolin-8-ol
SMILESC1CCN(CC1)CC2=C(C3=C(C=CC=N3)C(=C2)CC4=CC(=C(C5=C4C=CN=C5)O)CN6CCCCC6)O
InChIInChI=1S/C31H36N4O2/c36-30-24(20-34-12-3-1-4-13-34)17-22(26-9-11-32-19-28(26)30)16-23-18-25(21-35-14-5-2-6-15-35)31(37)29-27(23)8-7-10-33-29/h7-11,17-19,36-37H,1-6,12-16,20-21H2
InChIKeyWJEZXIYONPULSN-UHFFFAOYSA-N
MW496.60 g/mol
LogP4.90
Rot. Bonds6

About 5-(8-Hydroxy-7-piperidin-1-ylmethyl-isoquinolin-5-ylmethyl)-7-piperidin-1-ylmethyl-quinolin-8-ol

5-(8-Hydroxy-7-piperidin-1-ylmethyl-isoquinolin-5-ylmethyl)-7-piperidin-1-ylmethyl-quinolin-8-ol (PubChem CID 136180343) has the molecular formula C31H36N4O2 and a molecular weight of 496.60 g/mol. Its IUPAC name is 5-[[8-hydroxy-7-(piperidin-1-ylmethyl)isoquinolin-5-yl]methyl]-7-(piperidin-1-ylmethyl)quinolin-8-ol.

Molecular Properties

Compound Name5-(8-Hydroxy-7-piperidin-1-ylmethyl-isoquinolin-5-ylmethyl)-7-piperidin-1-ylmethyl-quinolin-8-ol
PubChem CID136180343
Molecular FormulaC31H36N4O2
Molecular Weight496.60 g/mol
Exact Mass496.28
IUPAC Name5-[[8-hydroxy-7-(piperidin-1-ylmethyl)isoquinolin-5-yl]methyl]-7-(piperidin-1-ylmethyl)quinolin-8-ol
SMILESC1CCN(CC1)CC2=C(C3=C(C=CC=N3)C(=C2)CC4=CC(=C(C5=C4C=CN=C5)O)CN6CCCCC6)O
InChIInChI=1S/C31H36N4O2/c36-30-24(20-34-12-3-1-4-13-34)17-22(26-9-11-32-19-28(26)30)16-23-18-25(21-35-14-5-2-6-15-35)31(37)29-27(23)8-7-10-33-29/h7-11,17-19,36-37H,1-6,12-16,20-21H2
InChIKeyWJEZXIYONPULSN-UHFFFAOYSA-N
XLogP4.90
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity711

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.60
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(8-Hydroxy-7-piperidin-1-ylmethyl-isoquinolin-5-ylmethyl)-7-piperidin-1-ylmethyl-quinolin-8-ol?
The IUPAC name of 5-(8-Hydroxy-7-piperidin-1-ylmethyl-isoquinolin-5-ylmethyl)-7-piperidin-1-ylmethyl-quinolin-8-ol (CID 136180343) is 5-[[8-hydroxy-7-(piperidin-1-ylmethyl)isoquinolin-5-yl]methyl]-7-(piperidin-1-ylmethyl)quinolin-8-ol.
What is the SMILES notation for 5-(8-Hydroxy-7-piperidin-1-ylmethyl-isoquinolin-5-ylmethyl)-7-piperidin-1-ylmethyl-quinolin-8-ol?
The canonical SMILES for 5-(8-Hydroxy-7-piperidin-1-ylmethyl-isoquinolin-5-ylmethyl)-7-piperidin-1-ylmethyl-quinolin-8-ol is C1CCN(CC1)CC2=C(C3=C(C=CC=N3)C(=C2)CC4=CC(=C(C5=C4C=CN=C5)O)CN6CCCCC6)O.
What is the InChIKey of 5-(8-Hydroxy-7-piperidin-1-ylmethyl-isoquinolin-5-ylmethyl)-7-piperidin-1-ylmethyl-quinolin-8-ol?
The InChIKey is WJEZXIYONPULSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O2/c36-30-24(20-34-12-3-1-4-13-34)17-22(26-9-11-32-19-28(26)30)16-23-18-25(21-35-14-5-2-6-15-35)31(37)29-27(23)8-7-10-33-29/h7-11,17-19,36-37H,1-6,12-16,20-21H2.
What are the key properties of 5-(8-Hydroxy-7-piperidin-1-ylmethyl-isoquinolin-5-ylmethyl)-7-piperidin-1-ylmethyl-quinolin-8-ol?
5-(8-Hydroxy-7-piperidin-1-ylmethyl-isoquinolin-5-ylmethyl)-7-piperidin-1-ylmethyl-quinolin-8-ol has a molecular weight of 496.60 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-Hydroxy-7-piperidin-1-ylmethyl-isoquinolin-5-ylmethyl)-7-piperidin-1-ylmethyl-quinolin-8-ol is sourced from PubChem (CID 136180343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).