3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-bromo-3-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one

C30H28BrN3O5 — CID 126302946

IUPAC3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-bromo-3-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
SMILESCOc1cc(Br)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1OCc1ccc2c(c1)OCO2
InChIInChI=1S/C30H28BrN3O5/c1-36-27-15-22(31)14-21(28(27)37-17-19-11-12-25-26(13-19)39-18-38-25)16-32-34-29(20-7-3-2-4-8-20)33-24-10-6-5-9-23(24)30(34)35/h5-6,9-16,20H,2-4,7-8,17-18H2,1H3
InChIKeyRLPQSZPWIJJCFB-UHFFFAOYSA-N
MW590.47 g/mol
LogP6.41
Rot. Bonds7

About 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-bromo-3-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one

3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-bromo-3-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one (PubChem CID 126302946) has the molecular formula C30H28BrN3O5 and a molecular weight of 590.47 g/mol. Its IUPAC name is 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-bromo-3-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one.

Molecular Properties

Compound Name3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-bromo-3-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
PubChem CID126302946
Molecular FormulaC30H28BrN3O5
Molecular Weight590.47 g/mol
Exact Mass589.12
IUPAC Name3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-bromo-3-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
SMILESCOc1cc(Br)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1OCc1ccc2c(c1)OCO2
InChIInChI=1S/C30H28BrN3O5/c1-36-27-15-22(31)14-21(28(27)37-17-19-11-12-25-26(13-19)39-18-38-25)16-32-34-29(20-7-3-2-4-8-20)33-24-10-6-5-9-23(24)30(34)35/h5-6,9-16,20H,2-4,7-8,17-18H2,1H3
InChIKeyRLPQSZPWIJJCFB-UHFFFAOYSA-N
XLogP6.41
TPSA84.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.47
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-bromo-3-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126314576
3-[[5-bromo-3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126307932
3-[[2-(1,3-benzodioxol-5-ylmethoxy)naphthalen-1-yl]methylideneamino]-6-bromo-2-cyclohexylquinazolin-4-one
CID 126329550
6-bromo-3-[[5-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126323225
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2,3-dibromo-5-ethoxyphenyl]methylideneamino]-6-bromo-2-cyclohexylquinazolin-4-one
CID 126331530
propan-2-yl 2-[4-bromo-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate
CID 126302101
2-cyclohexyl-3-[[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126286753
3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-bromo-3-methoxyphenyl]methylideneamino]-6-bromo-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126316069
3-[[5-chloro-3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126297056
3-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126292543
6-bromo-3-[[5-chloro-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126331793
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-nitrophenyl]methylideneamino]-6-bromo-2-cyclohexylquinazolin-4-one
CID 126328049

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-bromo-3-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The IUPAC name of 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-bromo-3-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one (CID 126302946) is 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-bromo-3-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one.
What is the SMILES notation for 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-bromo-3-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The canonical SMILES for 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-bromo-3-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one is COc1cc(Br)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1OCc1ccc2c(c1)OCO2.
What is the InChIKey of 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-bromo-3-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The InChIKey is RLPQSZPWIJJCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28BrN3O5/c1-36-27-15-22(31)14-21(28(27)37-17-19-11-12-25-26(13-19)39-18-38-25)16-32-34-29(20-7-3-2-4-8-20)33-24-10-6-5-9-23(24)30(34)35/h5-6,9-16,20H,2-4,7-8,17-18H2,1H3.
What are the key properties of 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-bromo-3-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-bromo-3-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one has a molecular weight of 590.47 g/mol, XLogP of 6.41, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-bromo-3-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one is sourced from PubChem (CID 126302946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).