3-[(E)-(3-tert-butyl-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]-6,7-dimethoxy-2-methylquinazolin-4-one

C28H31N3O5 — CID 135822423

IUPAC3-[(E)-(3-tert-butyl-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]-6,7-dimethoxy-2-methylquinazolin-4-one
SMILESCOc1cc2nc(C)n(/N=C/c3c(O)c(C(C)(C)C)cc4oc5c(c34)CCCC5)c(=O)c2cc1OC
InChIInChI=1S/C28H31N3O5/c1-15-30-20-13-23(35-6)22(34-5)11-17(20)27(33)31(15)29-14-18-25-16-9-7-8-10-21(16)36-24(25)12-19(26(18)32)28(2,3)4/h11-14,32H,7-10H2,1-6H3/b29-14+
InChIKeyGCJCZSPQSYLIOD-IPPBACCNSA-N
MW489.57 g/mol
LogP5.23
Rot. Bonds4

About 3-[(E)-(3-tert-butyl-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]-6,7-dimethoxy-2-methylquinazolin-4-one

3-[(E)-(3-tert-butyl-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]-6,7-dimethoxy-2-methylquinazolin-4-one (PubChem CID 135822423) has the molecular formula C28H31N3O5 and a molecular weight of 489.57 g/mol. Its IUPAC name is 3-[(E)-(3-tert-butyl-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]-6,7-dimethoxy-2-methylquinazolin-4-one.

Molecular Properties

Compound Name3-[(E)-(3-tert-butyl-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]-6,7-dimethoxy-2-methylquinazolin-4-one
PubChem CID135822423
Molecular FormulaC28H31N3O5
Molecular Weight489.57 g/mol
Exact Mass489.23
IUPAC Name3-[(E)-(3-tert-butyl-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]-6,7-dimethoxy-2-methylquinazolin-4-one
SMILESCOc1cc2nc(C)n(/N=C/c3c(O)c(C(C)(C)C)cc4oc5c(c34)CCCC5)c(=O)c2cc1OC
InChIInChI=1S/C28H31N3O5/c1-15-30-20-13-23(35-6)22(34-5)11-17(20)27(33)31(15)29-14-18-25-16-9-7-8-10-21(16)36-24(25)12-19(26(18)32)28(2,3)4/h11-14,32H,7-10H2,1-6H3/b29-14+
InChIKeyGCJCZSPQSYLIOD-IPPBACCNSA-N
XLogP5.23
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.57
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[(E)-(3-tert-butyl-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]-6,7-dimethoxy-2-methylquinazolin-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-[(E)-(6-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-6,7-dimethoxy-2-methylquinazolin-4-one
CID 135821827
3-[(E)-(5-hydroxy-2-phenyl-1,3-oxazol-4-yl)methylideneamino]-6,7-dimethoxy-2-methylquinazolin-4-one
CID 135751887
6,7-dimethoxy-2-methyl-3-[1-(3,4,5-trimethoxyphenyl)ethylideneamino]quinazolin-4-one
CID 4516911
6,7-dimethoxy-2-methyl-3-(1-pyridin-4-ylethylideneamino)quinazolin-4-one
CID 933441
3-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-2-methylquinazolin-4-one
CID 5423325
6-bromo-3-[[4-(dimethylamino)-2-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126303339
[2-methoxy-4-[(E)-(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 4-methoxybenzoate
CID 6908774
3-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 5209778
6,7-dimethoxy-2-methyl-3-(4-methylphenyl)quinazolin-4-one
CID 808669
[2-methoxy-4-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 4-bromobenzoate
CID 126140783
[2-methoxy-4-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 4-fluorobenzoate
CID 5134340
[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenyl] acetate
CID 126299728

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(3-tert-butyl-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]-6,7-dimethoxy-2-methylquinazolin-4-one?
The IUPAC name of 3-[(E)-(3-tert-butyl-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]-6,7-dimethoxy-2-methylquinazolin-4-one (CID 135822423) is 3-[(E)-(3-tert-butyl-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]-6,7-dimethoxy-2-methylquinazolin-4-one.
What is the SMILES notation for 3-[(E)-(3-tert-butyl-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]-6,7-dimethoxy-2-methylquinazolin-4-one?
The canonical SMILES for 3-[(E)-(3-tert-butyl-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]-6,7-dimethoxy-2-methylquinazolin-4-one is COc1cc2nc(C)n(/N=C/c3c(O)c(C(C)(C)C)cc4oc5c(c34)CCCC5)c(=O)c2cc1OC.
What is the InChIKey of 3-[(E)-(3-tert-butyl-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]-6,7-dimethoxy-2-methylquinazolin-4-one?
The InChIKey is GCJCZSPQSYLIOD-IPPBACCNSA-N. The full InChI is InChI=1S/C28H31N3O5/c1-15-30-20-13-23(35-6)22(34-5)11-17(20)27(33)31(15)29-14-18-25-16-9-7-8-10-21(16)36-24(25)12-19(26(18)32)28(2,3)4/h11-14,32H,7-10H2,1-6H3/b29-14+.
What are the key properties of 3-[(E)-(3-tert-butyl-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]-6,7-dimethoxy-2-methylquinazolin-4-one?
3-[(E)-(3-tert-butyl-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]-6,7-dimethoxy-2-methylquinazolin-4-one has a molecular weight of 489.57 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(3-tert-butyl-2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]-6,7-dimethoxy-2-methylquinazolin-4-one is sourced from PubChem (CID 135822423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).