6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one

C29H34BrN3O3 — CID 126342598

IUPAC6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
SMILESC=CCc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc(OC)c1O[C@H](C)CC
InChIInChI=1S/C29H34BrN3O3/c1-5-10-22-15-20(16-26(35-4)27(22)36-19(3)6-2)18-31-33-28(21-11-8-7-9-12-21)32-25-14-13-23(30)17-24(25)29(33)34/h5,13-19,21H,1,6-12H2,2-4H3/t19-/m1/s1
InChIKeySQCNJEMLSUUSTR-LJQANCHMSA-N
MW552.51 g/mol
LogP7.00
Rot. Bonds9

About 6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one

6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one (PubChem CID 126342598) has the molecular formula C29H34BrN3O3 and a molecular weight of 552.51 g/mol. Its IUPAC name is 6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
PubChem CID126342598
Molecular FormulaC29H34BrN3O3
Molecular Weight552.51 g/mol
Exact Mass551.18
IUPAC Name6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
SMILESC=CCc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc(OC)c1O[C@H](C)CC
InChIInChI=1S/C29H34BrN3O3/c1-5-10-22-15-20(16-26(35-4)27(22)36-19(3)6-2)18-31-33-28(21-11-8-7-9-12-21)32-25-14-13-23(30)17-24(25)29(33)34/h5,13-19,21H,1,6-12H2,2-4H3/t19-/m1/s1
InChIKeySQCNJEMLSUUSTR-LJQANCHMSA-N
XLogP7.00
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.51
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-bromo-2-cyclohexyl-3-[[4-[(2,4-dibromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
CID 126323030
6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126300234
ethyl (2S)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate
CID 126318472
6-bromo-2-cyclohexyl-3-[(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126323014
2-[[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzonitrile
CID 126322004
(2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid
CID 126330142
propan-2-yl 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]acetate
CID 126324652
ethyl (2R)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]propanoate
CID 126313779
6-bromo-3-[(3-methoxy-4-propan-2-yloxy-5-prop-2-enylphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 126285743
6-bromo-3-[(5-bromo-3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126326964
2-cyclohexyl-3-[[2,3-dibromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126302076
6-bromo-3-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126316226

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one (CID 126342598) is 6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one is C=CCc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc(OC)c1O[C@H](C)CC.
What is the InChIKey of 6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The InChIKey is SQCNJEMLSUUSTR-LJQANCHMSA-N. The full InChI is InChI=1S/C29H34BrN3O3/c1-5-10-22-15-20(16-26(35-4)27(22)36-19(3)6-2)18-31-33-28(21-11-8-7-9-12-21)32-25-14-13-23(30)17-24(25)29(33)34/h5,13-19,21H,1,6-12H2,2-4H3/t19-/m1/s1.
What are the key properties of 6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one has a molecular weight of 552.51 g/mol, XLogP of 7.00, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one is sourced from PubChem (CID 126342598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).