6-bromo-2-cyclohexyl-3-[[2,5-dimethyl-1-[4-(naphthalen-1-ylmethoxy)phenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one

C38H35BrN4O2 — CID 126326191

About 6-bromo-2-cyclohexyl-3-[[2,5-dimethyl-1-[4-(naphthalen-1-ylmethoxy)phenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one

6-bromo-2-cyclohexyl-3-[[2,5-dimethyl-1-[4-(naphthalen-1-ylmethoxy)phenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one (PubChem CID 126326191) has the molecular formula C38H35BrN4O2 and a molecular weight of 659.63 g/mol. Its IUPAC name is 6-bromo-2-cyclohexyl-3-[[2,5-dimethyl-1-[4-(naphthalen-1-ylmethoxy)phenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-cyclohexyl-3-[[2,5-dimethyl-1-[4-(naphthalen-1-ylmethoxy)phenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one
• PubChem CID: 126326191
• Molecular Formula: C38H35BrN4O2
• Molecular Weight: 659.63 g/mol
• Exact Mass: 658.19
• IUPAC Name: 6-bromo-2-cyclohexyl-3-[[2,5-dimethyl-1-[4-(naphthalen-1-ylmethoxy)phenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one
• SMILES: Cc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c(C)n1-c1ccc(OCc2cccc3ccccc23)cc1
• InChI: InChI=1S/C38H35BrN4O2/c1-25-21-30(23-40-43-37(28-10-4-3-5-11-28)41-36-20-15-31(39)22-35(36)38(43)44)26(2)42(25)32-16-18-33(19-17-32)45-24-29-13-8-12-27-9-6-7-14-34(27)29/h6-9,12-23,28H,3-5,10-11,24H2,1-2H3
• InChIKey: BEKTVJBPXIEJDA-UHFFFAOYSA-N
• XLogP: 9.23
• TPSA: 61.41 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.63
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-cyclohexyl-3-[[2,5-dimethyl-1-[4-(naphthalen-1-ylmethoxy)phenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-cyclohexyl-3-[[2,5-dimethyl-1-[4-(naphthalen-1-ylmethoxy)phenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one (CID 126326191) is 6-bromo-2-cyclohexyl-3-[[2,5-dimethyl-1-[4-(naphthalen-1-ylmethoxy)phenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one.

What is the SMILES notation for 6-bromo-2-cyclohexyl-3-[[2,5-dimethyl-1-[4-(naphthalen-1-ylmethoxy)phenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one?

The canonical SMILES for 6-bromo-2-cyclohexyl-3-[[2,5-dimethyl-1-[4-(naphthalen-1-ylmethoxy)phenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one is Cc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c(C)n1-c1ccc(OCc2cccc3ccccc23)cc1.

What is the InChIKey of 6-bromo-2-cyclohexyl-3-[[2,5-dimethyl-1-[4-(naphthalen-1-ylmethoxy)phenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one?

The InChIKey is BEKTVJBPXIEJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35BrN4O2/c1-25-21-30(23-40-43-37(28-10-4-3-5-11-28)41-36-20-15-31(39)22-35(36)38(43)44)26(2)42(25)32-16-18-33(19-17-32)45-24-29-13-8-12-27-9-6-7-14-34(27)29/h6-9,12-23,28H,3-5,10-11,24H2,1-2H3.

What are the key properties of 6-bromo-2-cyclohexyl-3-[[2,5-dimethyl-1-[4-(naphthalen-1-ylmethoxy)phenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one?

6-bromo-2-cyclohexyl-3-[[2,5-dimethyl-1-[4-(naphthalen-1-ylmethoxy)phenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one has a molecular weight of 659.63 g/mol, XLogP of 9.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-cyclohexyl-3-[[2,5-dimethyl-1-[4-(naphthalen-1-ylmethoxy)phenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126326191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).