2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one

C33H35N5O8 — CID 126286940

About 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one

2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one (PubChem CID 126286940) has the molecular formula C33H35N5O8 and a molecular weight of 629.67 g/mol. Its IUPAC name is 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126286940
• Molecular Formula: C33H35N5O8
• Molecular Weight: 629.67 g/mol
• Exact Mass: 629.25
• IUPAC Name: 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one
• SMILES: COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(OC)c(OCC(=O)N3CCOCC3)c([N+](=O)[O-])c2)cc1C(C)C
• InChI: InChI=1S/C33H35N5O8/c1-20(2)24-17-25(21(3)14-28(24)43-4)32-35-26-9-7-6-8-23(26)33(40)37(32)34-18-22-15-27(38(41)42)31(29(16-22)44-5)46-19-30(39)36-10-12-45-13-11-36/h6-9,14-18,20H,10-13,19H2,1-5H3
• InChIKey: MCXIMKGXGLGYFH-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 147.62 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.67
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one (CID 126286940) is 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one.

What is the SMILES notation for 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one?

The canonical SMILES for 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one is COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(OC)c(OCC(=O)N3CCOCC3)c([N+](=O)[O-])c2)cc1C(C)C.

What is the InChIKey of 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one?

The InChIKey is MCXIMKGXGLGYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O8/c1-20(2)24-17-25(21(3)14-28(24)43-4)32-35-26-9-7-6-8-23(26)33(40)37(32)34-18-22-15-27(38(41)42)31(29(16-22)44-5)46-19-30(39)36-10-12-45-13-11-36/h6-9,14-18,20H,10-13,19H2,1-5H3.

What are the key properties of 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one?

2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one has a molecular weight of 629.67 g/mol, XLogP of 4.54, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126286940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).