2-isoquinolin-3-yl-6-(3-pyridin-4-ylpropoxy)-3H-quinazolin-4-one;hydrochloride

C25H21ClN4O2 — CID 164706550

IUPAC2-isoquinolin-3-yl-6-(3-pyridin-4-ylpropoxy)-3H-quinazolin-4-one;hydrochloride
SMILESCl.O=c1[nH]c(-c2cc3ccccc3cn2)nc2ccc(OCCCc3ccncc3)cc12
InChIInChI=1S/C25H20N4O2.ClH/c30-25-21-15-20(31-13-3-4-17-9-11-26-12-10-17)7-8-22(21)28-24(29-25)23-14-18-5-1-2-6-19(18)16-27-23;/h1-2,5-12,14-16H,3-4,13H2,(H,28,29,30);1H
InChIKeyASQZKGHEPQHTIP-UHFFFAOYSA-N
MW444.92 g/mol
LogP4.97
Rot. Bonds6

About 2-isoquinolin-3-yl-6-(3-pyridin-4-ylpropoxy)-3H-quinazolin-4-one;hydrochloride

2-isoquinolin-3-yl-6-(3-pyridin-4-ylpropoxy)-3H-quinazolin-4-one;hydrochloride (PubChem CID 164706550) has the molecular formula C25H21ClN4O2 and a molecular weight of 444.92 g/mol. Its IUPAC name is 2-isoquinolin-3-yl-6-(3-pyridin-4-ylpropoxy)-3H-quinazolin-4-one;hydrochloride.

Molecular Properties

Compound Name2-isoquinolin-3-yl-6-(3-pyridin-4-ylpropoxy)-3H-quinazolin-4-one;hydrochloride
PubChem CID164706550
Molecular FormulaC25H21ClN4O2
Molecular Weight444.92 g/mol
Exact Mass444.14
IUPAC Name2-isoquinolin-3-yl-6-(3-pyridin-4-ylpropoxy)-3H-quinazolin-4-one;hydrochloride
SMILESCl.O=c1[nH]c(-c2cc3ccccc3cn2)nc2ccc(OCCCc3ccncc3)cc12
InChIInChI=1S/C25H20N4O2.ClH/c30-25-21-15-20(31-13-3-4-17-9-11-26-12-10-17)7-8-22(21)28-24(29-25)23-14-18-5-1-2-6-19(18)16-27-23;/h1-2,5-12,14-16H,3-4,13H2,(H,28,29,30);1H
InChIKeyASQZKGHEPQHTIP-UHFFFAOYSA-N
XLogP4.97
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-isoquinolin-3-yl-6-(3-pyridin-4-ylpropoxy)-3H-quinazolin-4-one;hydrochloride?
The IUPAC name of 2-isoquinolin-3-yl-6-(3-pyridin-4-ylpropoxy)-3H-quinazolin-4-one;hydrochloride (CID 164706550) is 2-isoquinolin-3-yl-6-(3-pyridin-4-ylpropoxy)-3H-quinazolin-4-one;hydrochloride.
What is the SMILES notation for 2-isoquinolin-3-yl-6-(3-pyridin-4-ylpropoxy)-3H-quinazolin-4-one;hydrochloride?
The canonical SMILES for 2-isoquinolin-3-yl-6-(3-pyridin-4-ylpropoxy)-3H-quinazolin-4-one;hydrochloride is Cl.O=c1[nH]c(-c2cc3ccccc3cn2)nc2ccc(OCCCc3ccncc3)cc12.
What is the InChIKey of 2-isoquinolin-3-yl-6-(3-pyridin-4-ylpropoxy)-3H-quinazolin-4-one;hydrochloride?
The InChIKey is ASQZKGHEPQHTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O2.ClH/c30-25-21-15-20(31-13-3-4-17-9-11-26-12-10-17)7-8-22(21)28-24(29-25)23-14-18-5-1-2-6-19(18)16-27-23;/h1-2,5-12,14-16H,3-4,13H2,(H,28,29,30);1H.
What are the key properties of 2-isoquinolin-3-yl-6-(3-pyridin-4-ylpropoxy)-3H-quinazolin-4-one;hydrochloride?
2-isoquinolin-3-yl-6-(3-pyridin-4-ylpropoxy)-3H-quinazolin-4-one;hydrochloride has a molecular weight of 444.92 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isoquinolin-3-yl-6-(3-pyridin-4-ylpropoxy)-3H-quinazolin-4-one;hydrochloride is sourced from PubChem (CID 164706550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).