2-[4-[3-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]propoxy]phenyl]-8-methoxy-3-methylquinazolin-4-one

C29H33N3O5 — CID 3068717

IUPAC2-[4-[3-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]propoxy]phenyl]-8-methoxy-3-methylquinazolin-4-one
SMILESCOc1cccc2c(=O)n(C)c(-c3ccc(OCCCNCC(O)COc4cccc(C)c4)cc3)nc12
InChIInChI=1S/C29H33N3O5/c1-20-7-4-8-24(17-20)37-19-22(33)18-30-15-6-16-36-23-13-11-21(12-14-23)28-31-27-25(29(34)32(28)2)9-5-10-26(27)35-3/h4-5,7-14,17,22,30,33H,6,15-16,18-19H2,1-3H3
InChIKeyVNRZBMPXZVTXHP-UHFFFAOYSA-N
MW503.60 g/mol
LogP3.72
Rot. Bonds12

About 2-[4-[3-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]propoxy]phenyl]-8-methoxy-3-methylquinazolin-4-one

2-[4-[3-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]propoxy]phenyl]-8-methoxy-3-methylquinazolin-4-one (PubChem CID 3068717) has the molecular formula C29H33N3O5 and a molecular weight of 503.60 g/mol. Its IUPAC name is 2-[4-[3-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]propoxy]phenyl]-8-methoxy-3-methylquinazolin-4-one.

Molecular Properties

Compound Name2-[4-[3-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]propoxy]phenyl]-8-methoxy-3-methylquinazolin-4-one
PubChem CID3068717
Molecular FormulaC29H33N3O5
Molecular Weight503.60 g/mol
Exact Mass503.24
IUPAC Name2-[4-[3-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]propoxy]phenyl]-8-methoxy-3-methylquinazolin-4-one
SMILESCOc1cccc2c(=O)n(C)c(-c3ccc(OCCCNCC(O)COc4cccc(C)c4)cc3)nc12
InChIInChI=1S/C29H33N3O5/c1-20-7-4-8-24(17-20)37-19-22(33)18-30-15-6-16-36-23-13-11-21(12-14-23)28-31-27-25(29(34)32(28)2)9-5-10-26(27)35-3/h4-5,7-14,17,22,30,33H,6,15-16,18-19H2,1-3H3
InChIKeyVNRZBMPXZVTXHP-UHFFFAOYSA-N
XLogP3.72
TPSA94.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4-[3-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]propoxy]phenyl]-8-methoxy-3-methylquinazolin-4-one with MolForge

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Related Compounds

2-[4-(3-chloropropoxy)phenyl]-8-methoxy-3-methylquinazolin-4-one
CID 20504705
8-methoxy-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one
CID 11545644
4-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]butanamide
CID 54937901
(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methylphenoxy)propan-2-ol;hydrochloride
CID 76968419
(2S)-1-[2-(3-methoxyphenyl)ethylamino]-3-(3-methylphenoxy)propan-2-ol
CID 97356530
1-(3-methylphenoxy)-3-(3-phenylpropylamino)propan-2-ol;hydrochloride
CID 117067234
1-(3-methylphenoxy)-3-[2-(2-methylpropoxy)ethylamino]propan-2-ol
CID 115585686
2-[4-(2-chloroethoxy)phenyl]-8-methoxy-3-(4-methoxyphenyl)quinazolin-4-one
CID 15870882
1-(3-methylphenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 4728846
1-(3-methylphenoxy)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]propan-2-ol
CID 106045312
7-methoxy-2-methyl-3-[4-[3-[3-(3-methylanilino)propylamino]propoxy]phenyl]isoquinolin-1-one
CID 70618613
1-(3-methylphenoxy)-3-[(4-methylphenyl)methylamino]propan-2-ol
CID 60632284

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]propoxy]phenyl]-8-methoxy-3-methylquinazolin-4-one?
The IUPAC name of 2-[4-[3-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]propoxy]phenyl]-8-methoxy-3-methylquinazolin-4-one (CID 3068717) is 2-[4-[3-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]propoxy]phenyl]-8-methoxy-3-methylquinazolin-4-one.
What is the SMILES notation for 2-[4-[3-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]propoxy]phenyl]-8-methoxy-3-methylquinazolin-4-one?
The canonical SMILES for 2-[4-[3-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]propoxy]phenyl]-8-methoxy-3-methylquinazolin-4-one is COc1cccc2c(=O)n(C)c(-c3ccc(OCCCNCC(O)COc4cccc(C)c4)cc3)nc12.
What is the InChIKey of 2-[4-[3-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]propoxy]phenyl]-8-methoxy-3-methylquinazolin-4-one?
The InChIKey is VNRZBMPXZVTXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O5/c1-20-7-4-8-24(17-20)37-19-22(33)18-30-15-6-16-36-23-13-11-21(12-14-23)28-31-27-25(29(34)32(28)2)9-5-10-26(27)35-3/h4-5,7-14,17,22,30,33H,6,15-16,18-19H2,1-3H3.
What are the key properties of 2-[4-[3-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]propoxy]phenyl]-8-methoxy-3-methylquinazolin-4-one?
2-[4-[3-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]propoxy]phenyl]-8-methoxy-3-methylquinazolin-4-one has a molecular weight of 503.60 g/mol, XLogP of 3.72, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]propoxy]phenyl]-8-methoxy-3-methylquinazolin-4-one is sourced from PubChem (CID 3068717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).