2-[4-[2-hydroxy-3-[2-(2-methoxyphenyl)ethylamino]propoxy]phenyl]-6-methoxy-3-methylquinazolin-4-one;dihydrochloride

C28H33Cl2N3O5 — CID 3068715

IUPAC2-[4-[2-hydroxy-3-[2-(2-methoxyphenyl)ethylamino]propoxy]phenyl]-6-methoxy-3-methylquinazolin-4-one;dihydrochloride
SMILESCOc1ccc2nc(-c3ccc(OCC(O)CNCCc4ccccc4OC)cc3)n(C)c(=O)c2c1.Cl.Cl
InChIInChI=1S/C28H31N3O5.2ClH/c1-31-27(30-25-13-12-23(34-2)16-24(25)28(31)33)20-8-10-22(11-9-20)36-18-21(32)17-29-15-14-19-6-4-5-7-26(19)35-3;;/h4-13,16,21,29,32H,14-15,17-18H2,1-3H3;2*1H
InChIKeyPHRIBAPGGVMXQL-UHFFFAOYSA-N
MW562.49 g/mol
LogP4.03
Rot. Bonds11

About 2-[4-[2-hydroxy-3-[2-(2-methoxyphenyl)ethylamino]propoxy]phenyl]-6-methoxy-3-methylquinazolin-4-one;dihydrochloride

2-[4-[2-hydroxy-3-[2-(2-methoxyphenyl)ethylamino]propoxy]phenyl]-6-methoxy-3-methylquinazolin-4-one;dihydrochloride (PubChem CID 3068715) has the molecular formula C28H33Cl2N3O5 and a molecular weight of 562.49 g/mol. Its IUPAC name is 2-[4-[2-hydroxy-3-[2-(2-methoxyphenyl)ethylamino]propoxy]phenyl]-6-methoxy-3-methylquinazolin-4-one;dihydrochloride.

Molecular Properties

Compound Name2-[4-[2-hydroxy-3-[2-(2-methoxyphenyl)ethylamino]propoxy]phenyl]-6-methoxy-3-methylquinazolin-4-one;dihydrochloride
PubChem CID3068715
Molecular FormulaC28H33Cl2N3O5
Molecular Weight562.49 g/mol
Exact Mass561.18
IUPAC Name2-[4-[2-hydroxy-3-[2-(2-methoxyphenyl)ethylamino]propoxy]phenyl]-6-methoxy-3-methylquinazolin-4-one;dihydrochloride
SMILESCOc1ccc2nc(-c3ccc(OCC(O)CNCCc4ccccc4OC)cc3)n(C)c(=O)c2c1.Cl.Cl
InChIInChI=1S/C28H31N3O5.2ClH/c1-31-27(30-25-13-12-23(34-2)16-24(25)28(31)33)20-8-10-22(11-9-20)36-18-21(32)17-29-15-14-19-6-4-5-7-26(19)35-3;;/h4-13,16,21,29,32H,14-15,17-18H2,1-3H3;2*1H
InChIKeyPHRIBAPGGVMXQL-UHFFFAOYSA-N
XLogP4.03
TPSA94.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.49
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[4-[2-hydroxy-3-[2-(2-methoxyphenyl)ethylamino]propoxy]phenyl]-6-methoxy-3-methylquinazolin-4-one;dihydrochloride?
The IUPAC name of 2-[4-[2-hydroxy-3-[2-(2-methoxyphenyl)ethylamino]propoxy]phenyl]-6-methoxy-3-methylquinazolin-4-one;dihydrochloride (CID 3068715) is 2-[4-[2-hydroxy-3-[2-(2-methoxyphenyl)ethylamino]propoxy]phenyl]-6-methoxy-3-methylquinazolin-4-one;dihydrochloride.
What is the SMILES notation for 2-[4-[2-hydroxy-3-[2-(2-methoxyphenyl)ethylamino]propoxy]phenyl]-6-methoxy-3-methylquinazolin-4-one;dihydrochloride?
The canonical SMILES for 2-[4-[2-hydroxy-3-[2-(2-methoxyphenyl)ethylamino]propoxy]phenyl]-6-methoxy-3-methylquinazolin-4-one;dihydrochloride is COc1ccc2nc(-c3ccc(OCC(O)CNCCc4ccccc4OC)cc3)n(C)c(=O)c2c1.Cl.Cl.
What is the InChIKey of 2-[4-[2-hydroxy-3-[2-(2-methoxyphenyl)ethylamino]propoxy]phenyl]-6-methoxy-3-methylquinazolin-4-one;dihydrochloride?
The InChIKey is PHRIBAPGGVMXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5.2ClH/c1-31-27(30-25-13-12-23(34-2)16-24(25)28(31)33)20-8-10-22(11-9-20)36-18-21(32)17-29-15-14-19-6-4-5-7-26(19)35-3;;/h4-13,16,21,29,32H,14-15,17-18H2,1-3H3;2*1H.
What are the key properties of 2-[4-[2-hydroxy-3-[2-(2-methoxyphenyl)ethylamino]propoxy]phenyl]-6-methoxy-3-methylquinazolin-4-one;dihydrochloride?
2-[4-[2-hydroxy-3-[2-(2-methoxyphenyl)ethylamino]propoxy]phenyl]-6-methoxy-3-methylquinazolin-4-one;dihydrochloride has a molecular weight of 562.49 g/mol, XLogP of 4.03, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-hydroxy-3-[2-(2-methoxyphenyl)ethylamino]propoxy]phenyl]-6-methoxy-3-methylquinazolin-4-one;dihydrochloride is sourced from PubChem (CID 3068715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).