[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(2-piperidin-1-ylethylamino)methanol

C25H27ClN4O — CID 167104068

IUPAC[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(2-piperidin-1-ylethylamino)methanol
SMILESNc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C(O)NCCN2CCCCC2)cc1
InChIInChI=1S/C25H27ClN4O/c26-21-10-9-20-17-29-24(27)22(23(20)16-21)11-6-18-4-7-19(8-5-18)25(31)28-12-15-30-13-2-1-3-14-30/h4-5,7-10,16-17,25,28,31H,1-3,12-15H2,(H2,27,29)
InChIKeyYGJBQNOKPWFRAC-UHFFFAOYSA-N
MW434.97 g/mol
LogP3.94
Rot. Bonds5

About [4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(2-piperidin-1-ylethylamino)methanol

[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(2-piperidin-1-ylethylamino)methanol (PubChem CID 167104068) has the molecular formula C25H27ClN4O and a molecular weight of 434.97 g/mol. Its IUPAC name is [4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(2-piperidin-1-ylethylamino)methanol.

Molecular Properties

Compound Name[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(2-piperidin-1-ylethylamino)methanol
PubChem CID167104068
Molecular FormulaC25H27ClN4O
Molecular Weight434.97 g/mol
Exact Mass434.19
IUPAC Name[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(2-piperidin-1-ylethylamino)methanol
SMILESNc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C(O)NCCN2CCCCC2)cc1
InChIInChI=1S/C25H27ClN4O/c26-21-10-9-20-17-29-24(27)22(23(20)16-21)11-6-18-4-7-19(8-5-18)25(31)28-12-15-30-13-2-1-3-14-30/h4-5,7-10,16-17,25,28,31H,1-3,12-15H2,(H2,27,29)
InChIKeyYGJBQNOKPWFRAC-UHFFFAOYSA-N
XLogP3.94
TPSA74.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.97
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(2-piperidin-1-ylethylamino)methanol?
The IUPAC name of [4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(2-piperidin-1-ylethylamino)methanol (CID 167104068) is [4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(2-piperidin-1-ylethylamino)methanol.
What is the SMILES notation for [4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(2-piperidin-1-ylethylamino)methanol?
The canonical SMILES for [4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(2-piperidin-1-ylethylamino)methanol is Nc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C(O)NCCN2CCCCC2)cc1.
What is the InChIKey of [4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(2-piperidin-1-ylethylamino)methanol?
The InChIKey is YGJBQNOKPWFRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O/c26-21-10-9-20-17-29-24(27)22(23(20)16-21)11-6-18-4-7-19(8-5-18)25(31)28-12-15-30-13-2-1-3-14-30/h4-5,7-10,16-17,25,28,31H,1-3,12-15H2,(H2,27,29).
What are the key properties of [4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(2-piperidin-1-ylethylamino)methanol?
[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(2-piperidin-1-ylethylamino)methanol has a molecular weight of 434.97 g/mol, XLogP of 3.94, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(2-piperidin-1-ylethylamino)methanol is sourced from PubChem (CID 167104068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).