[3,5-bis[[4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoyl]oxymethyl]phenyl]methyl 4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoate

C78H69N9O9 — CID 138981686

About [3,5-bis[[4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoyl]oxymethyl]phenyl]methyl 4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoate

[3,5-bis[[4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoyl]oxymethyl]phenyl]methyl 4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoate (PubChem CID 138981686) has the molecular formula C78H69N9O9 and a molecular weight of 1276.46 g/mol. Its IUPAC name is [3,5-bis[[4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoyl]oxymethyl]phenyl]methyl 4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoate.

Molecular Properties

• Compound Name: [3,5-bis[[4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoyl]oxymethyl]phenyl]methyl 4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoate
• PubChem CID: 138981686
• Molecular Formula: C78H69N9O9
• Molecular Weight: 1276.46 g/mol
• Exact Mass: 1275.52
• IUPAC Name: [3,5-bis[[4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoyl]oxymethyl]phenyl]methyl 4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoate
• SMILES: CC1(C)CC(=O)C2=C(C1)Nc1nc3ccccc3n1C2c1ccc(C(=O)OCc2cc(COC(=O)c3ccc(C4C5=C(CC(C)(C)CC5=O)Nc5nc6ccccc6n54)cc3)cc(COC(=O)c3ccc(C4C5=C(CC(C)(C)CC5=O)Nc5nc6ccccc6n54)cc3)c2)cc1
• InChI: InChI=1S/C78H69N9O9/c1-76(2)34-55-64(61(88)37-76)67(85-58-16-10-7-13-52(58)79-73(85)82-55)46-19-25-49(26-20-46)70(91)94-40-43-31-44(41-95-71(92)50-27-21-47(22-28-50)68-65-56(35-77(3,4)38-62(65)89)83-74-80-53-14-8-11-17-59(53)86(68)74)33-45(32-43)42-96-72(93)51-29-23-48(24-30-51)69-66-57(36-78(5,6)39-63(66)90)84-75-81-54-15-9-12-18-60(54)87(69)75/h7-33,67-69H,34-42H2,1-6H3,(H,79,82)(H,80,83)(H,81,84)
• InChIKey: COPMYRVQFIOQHO-UHFFFAOYSA-N
• XLogP: 14.78
• TPSA: 219.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1276.46
LogP ≤ 5	14.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,5-bis[[4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoyl]oxymethyl]phenyl]methyl 4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoate?

The IUPAC name of [3,5-bis[[4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoyl]oxymethyl]phenyl]methyl 4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoate (CID 138981686) is [3,5-bis[[4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoyl]oxymethyl]phenyl]methyl 4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoate.

What is the SMILES notation for [3,5-bis[[4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoyl]oxymethyl]phenyl]methyl 4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoate?

The canonical SMILES for [3,5-bis[[4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoyl]oxymethyl]phenyl]methyl 4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoate is CC1(C)CC(=O)C2=C(C1)Nc1nc3ccccc3n1C2c1ccc(C(=O)OCc2cc(COC(=O)c3ccc(C4C5=C(CC(C)(C)CC5=O)Nc5nc6ccccc6n54)cc3)cc(COC(=O)c3ccc(C4C5=C(CC(C)(C)CC5=O)Nc5nc6ccccc6n54)cc3)c2)cc1.

What is the InChIKey of [3,5-bis[[4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoyl]oxymethyl]phenyl]methyl 4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoate?

The InChIKey is COPMYRVQFIOQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H69N9O9/c1-76(2)34-55-64(61(88)37-76)67(85-58-16-10-7-13-52(58)79-73(85)82-55)46-19-25-49(26-20-46)70(91)94-40-43-31-44(41-95-71(92)50-27-21-47(22-28-50)68-65-56(35-77(3,4)38-62(65)89)83-74-80-53-14-8-11-17-59(53)86(68)74)33-45(32-43)42-96-72(93)51-29-23-48(24-30-51)69-66-57(36-78(5,6)39-63(66)90)84-75-81-54-15-9-12-18-60(54)87(69)75/h7-33,67-69H,34-42H2,1-6H3,(H,79,82)(H,80,83)(H,81,84).

What are the key properties of [3,5-bis[[4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoyl]oxymethyl]phenyl]methyl 4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoate?

[3,5-bis[[4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoyl]oxymethyl]phenyl]methyl 4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoate has a molecular weight of 1276.46 g/mol, XLogP of 14.78, 12 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-bis[[4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoyl]oxymethyl]phenyl]methyl 4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoate is sourced from PubChem (CID 138981686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).