3-[[2-(1,3-benzodioxol-5-ylmethoxy)naphthalen-1-yl]methylideneamino]-6-bromo-2-cyclohexylquinazolin-4-one

C33H28BrN3O4 — CID 126329550

IUPAC3-[[2-(1,3-benzodioxol-5-ylmethoxy)naphthalen-1-yl]methylideneamino]-6-bromo-2-cyclohexylquinazolin-4-one
SMILESO=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1c(OCc2ccc3c(c2)OCO3)ccc2ccccc12
InChIInChI=1S/C33H28BrN3O4/c34-24-12-13-28-26(17-24)33(38)37(32(36-28)23-7-2-1-3-8-23)35-18-27-25-9-5-4-6-22(25)11-15-29(27)39-19-21-10-14-30-31(16-21)41-20-40-30/h4-6,9-18,23H,1-3,7-8,19-20H2
InChIKeyNTIPBAGVEAUGTA-UHFFFAOYSA-N
MW610.51 g/mol
LogP7.55
Rot. Bonds6

About 3-[[2-(1,3-benzodioxol-5-ylmethoxy)naphthalen-1-yl]methylideneamino]-6-bromo-2-cyclohexylquinazolin-4-one

3-[[2-(1,3-benzodioxol-5-ylmethoxy)naphthalen-1-yl]methylideneamino]-6-bromo-2-cyclohexylquinazolin-4-one (PubChem CID 126329550) has the molecular formula C33H28BrN3O4 and a molecular weight of 610.51 g/mol. Its IUPAC name is 3-[[2-(1,3-benzodioxol-5-ylmethoxy)naphthalen-1-yl]methylideneamino]-6-bromo-2-cyclohexylquinazolin-4-one.

Molecular Properties

Compound Name3-[[2-(1,3-benzodioxol-5-ylmethoxy)naphthalen-1-yl]methylideneamino]-6-bromo-2-cyclohexylquinazolin-4-one
PubChem CID126329550
Molecular FormulaC33H28BrN3O4
Molecular Weight610.51 g/mol
Exact Mass609.13
IUPAC Name3-[[2-(1,3-benzodioxol-5-ylmethoxy)naphthalen-1-yl]methylideneamino]-6-bromo-2-cyclohexylquinazolin-4-one
SMILESO=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1c(OCc2ccc3c(c2)OCO3)ccc2ccccc12
InChIInChI=1S/C33H28BrN3O4/c34-24-12-13-28-26(17-24)33(38)37(32(36-28)23-7-2-1-3-8-23)35-18-27-25-9-5-4-6-22(25)11-15-29(27)39-19-21-10-14-30-31(16-21)41-20-40-30/h4-6,9-18,23H,1-3,7-8,19-20H2
InChIKeyNTIPBAGVEAUGTA-UHFFFAOYSA-N
XLogP7.55
TPSA74.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.51
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(1,3-benzodioxol-5-ylmethoxy)naphthalen-1-yl]methylideneamino]-6-bromo-2-propan-2-ylquinazolin-4-one
CID 126304883
6-bromo-2-cyclohexyl-3-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one
CID 126316899
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126314576
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2,3-dibromo-5-ethoxyphenyl]methylideneamino]-6-bromo-2-cyclohexylquinazolin-4-one
CID 126331530
2-cyclohexyl-3-[[2-[(2,4-dibromophenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one
CID 126297728
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-nitrophenyl]methylideneamino]-6-bromo-2-cyclohexylquinazolin-4-one
CID 126328049
3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-bromo-3-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126302946
(2R)-2-[1-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxypropanoic acid
CID 126340518
3-[[4-bromo-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126280838
6-bromo-3-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126318791
3-[[2-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-6-bromo-2-propan-2-ylquinazolin-4-one
CID 126299791
2-[1-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxyacetonitrile
CID 126303574

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1,3-benzodioxol-5-ylmethoxy)naphthalen-1-yl]methylideneamino]-6-bromo-2-cyclohexylquinazolin-4-one?
The IUPAC name of 3-[[2-(1,3-benzodioxol-5-ylmethoxy)naphthalen-1-yl]methylideneamino]-6-bromo-2-cyclohexylquinazolin-4-one (CID 126329550) is 3-[[2-(1,3-benzodioxol-5-ylmethoxy)naphthalen-1-yl]methylideneamino]-6-bromo-2-cyclohexylquinazolin-4-one.
What is the SMILES notation for 3-[[2-(1,3-benzodioxol-5-ylmethoxy)naphthalen-1-yl]methylideneamino]-6-bromo-2-cyclohexylquinazolin-4-one?
The canonical SMILES for 3-[[2-(1,3-benzodioxol-5-ylmethoxy)naphthalen-1-yl]methylideneamino]-6-bromo-2-cyclohexylquinazolin-4-one is O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1c(OCc2ccc3c(c2)OCO3)ccc2ccccc12.
What is the InChIKey of 3-[[2-(1,3-benzodioxol-5-ylmethoxy)naphthalen-1-yl]methylideneamino]-6-bromo-2-cyclohexylquinazolin-4-one?
The InChIKey is NTIPBAGVEAUGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28BrN3O4/c34-24-12-13-28-26(17-24)33(38)37(32(36-28)23-7-2-1-3-8-23)35-18-27-25-9-5-4-6-22(25)11-15-29(27)39-19-21-10-14-30-31(16-21)41-20-40-30/h4-6,9-18,23H,1-3,7-8,19-20H2.
What are the key properties of 3-[[2-(1,3-benzodioxol-5-ylmethoxy)naphthalen-1-yl]methylideneamino]-6-bromo-2-cyclohexylquinazolin-4-one?
3-[[2-(1,3-benzodioxol-5-ylmethoxy)naphthalen-1-yl]methylideneamino]-6-bromo-2-cyclohexylquinazolin-4-one has a molecular weight of 610.51 g/mol, XLogP of 7.55, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1,3-benzodioxol-5-ylmethoxy)naphthalen-1-yl]methylideneamino]-6-bromo-2-cyclohexylquinazolin-4-one is sourced from PubChem (CID 126329550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).