6-bromo-2-cyclohexyl-3-[[2,3-dibromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one

C29H31Br3N4O5 — CID 126312504

IUPAC6-bromo-2-cyclohexyl-3-[[2,3-dibromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one
SMILESCCOc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c(Br)c(Br)c1OCC(=O)N1CCOCC1
InChIInChI=1S/C29H31Br3N4O5/c1-2-40-23-14-19(25(31)26(32)27(23)41-17-24(37)35-10-12-39-13-11-35)16-33-36-28(18-6-4-3-5-7-18)34-22-9-8-20(30)15-21(22)29(36)38/h8-9,14-16,18H,2-7,10-13,17H2,1H3
InChIKeyZOJCQDZUFBPWFQ-UHFFFAOYSA-N
MW755.30 g/mol
LogP6.25
Rot. Bonds8

About 6-bromo-2-cyclohexyl-3-[[2,3-dibromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one

6-bromo-2-cyclohexyl-3-[[2,3-dibromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126312504) has the molecular formula C29H31Br3N4O5 and a molecular weight of 755.30 g/mol. Its IUPAC name is 6-bromo-2-cyclohexyl-3-[[2,3-dibromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-cyclohexyl-3-[[2,3-dibromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one
PubChem CID126312504
Molecular FormulaC29H31Br3N4O5
Molecular Weight755.30 g/mol
Exact Mass751.98
IUPAC Name6-bromo-2-cyclohexyl-3-[[2,3-dibromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one
SMILESCCOc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c(Br)c(Br)c1OCC(=O)N1CCOCC1
InChIInChI=1S/C29H31Br3N4O5/c1-2-40-23-14-19(25(31)26(32)27(23)41-17-24(37)35-10-12-39-13-11-35)16-33-36-28(18-6-4-3-5-7-18)34-22-9-8-20(30)15-21(22)29(36)38/h8-9,14-16,18H,2-7,10-13,17H2,1H3
InChIKeyZOJCQDZUFBPWFQ-UHFFFAOYSA-N
XLogP6.25
TPSA95.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.30
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-bromo-2-cyclohexyl-3-[[2,3-dibromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one with MolForge

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Related Compounds

ethyl 2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]acetate
CID 126329593
6-bromo-3-[[2-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126310300
6-bromo-2-cyclohexyl-3-[(2,3-dibromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 126343005
6-bromo-2-cyclohexyl-3-[[2,3-dibromo-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]quinazolin-4-one
CID 126322809
ethyl 2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate
CID 126341594
(2S)-2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid
CID 126322840
6-bromo-3-[[3-bromo-5-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126329655
6-bromo-3-[[3-bromo-5-chloro-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126319811
6-bromo-2-cyclohexyl-3-[(2,3-dibromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126323253
6-bromo-3-[[3-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126330761
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2,3-dibromo-5-ethoxyphenyl]methylideneamino]-6-bromo-2-cyclohexylquinazolin-4-one
CID 126331530
[2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenyl] acetate
CID 126315769

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-cyclohexyl-3-[[2,3-dibromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-cyclohexyl-3-[[2,3-dibromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one (CID 126312504) is 6-bromo-2-cyclohexyl-3-[[2,3-dibromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-cyclohexyl-3-[[2,3-dibromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-cyclohexyl-3-[[2,3-dibromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one is CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c(Br)c(Br)c1OCC(=O)N1CCOCC1.
What is the InChIKey of 6-bromo-2-cyclohexyl-3-[[2,3-dibromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one?
The InChIKey is ZOJCQDZUFBPWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Br3N4O5/c1-2-40-23-14-19(25(31)26(32)27(23)41-17-24(37)35-10-12-39-13-11-35)16-33-36-28(18-6-4-3-5-7-18)34-22-9-8-20(30)15-21(22)29(36)38/h8-9,14-16,18H,2-7,10-13,17H2,1H3.
What are the key properties of 6-bromo-2-cyclohexyl-3-[[2,3-dibromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one?
6-bromo-2-cyclohexyl-3-[[2,3-dibromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 755.30 g/mol, XLogP of 6.25, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-cyclohexyl-3-[[2,3-dibromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126312504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).