4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methylideneamino]-6,8-dihydro-4H-chromene-3-carbonitrile

C30H37N3O3 — CID 3717935

About 4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methylideneamino]-6,8-dihydro-4H-chromene-3-carbonitrile

4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methylideneamino]-6,8-dihydro-4H-chromene-3-carbonitrile (PubChem CID 3717935) has the molecular formula C30H37N3O3 and a molecular weight of 487.64 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methylideneamino]-6,8-dihydro-4H-chromene-3-carbonitrile.

Molecular Properties

• Compound Name: 4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methylideneamino]-6,8-dihydro-4H-chromene-3-carbonitrile
• PubChem CID: 3717935
• Molecular Formula: C30H37N3O3
• Molecular Weight: 487.64 g/mol
• Exact Mass: 487.28
• IUPAC Name: 4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methylideneamino]-6,8-dihydro-4H-chromene-3-carbonitrile
• SMILES: COc1ccc(C2C(C#N)=C(N=CN3CC4(C)CC3CC(C)(C)C4)OC3=C2C(=O)CC(C)(C)C3)cc1
• InChI: InChI=1S/C30H37N3O3/c1-28(2)13-23(34)26-24(14-28)36-27(22(15-31)25(26)19-7-9-21(35-6)10-8-19)32-18-33-17-30(5)12-20(33)11-29(3,4)16-30/h7-10,18,20,25H,11-14,16-17H2,1-6H3
• InChIKey: TZQPXIHWFIKNGY-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 74.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.64
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methylideneamino]-6,8-dihydro-4H-chromene-3-carbonitrile?

The IUPAC name of 4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methylideneamino]-6,8-dihydro-4H-chromene-3-carbonitrile (CID 3717935) is 4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methylideneamino]-6,8-dihydro-4H-chromene-3-carbonitrile.

What is the SMILES notation for 4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methylideneamino]-6,8-dihydro-4H-chromene-3-carbonitrile?

The canonical SMILES for 4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methylideneamino]-6,8-dihydro-4H-chromene-3-carbonitrile is COc1ccc(C2C(C#N)=C(N=CN3CC4(C)CC3CC(C)(C)C4)OC3=C2C(=O)CC(C)(C)C3)cc1.

What is the InChIKey of 4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methylideneamino]-6,8-dihydro-4H-chromene-3-carbonitrile?

The InChIKey is TZQPXIHWFIKNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O3/c1-28(2)13-23(34)26-24(14-28)36-27(22(15-31)25(26)19-7-9-21(35-6)10-8-19)32-18-33-17-30(5)12-20(33)11-29(3,4)16-30/h7-10,18,20,25H,11-14,16-17H2,1-6H3.

What are the key properties of 4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methylideneamino]-6,8-dihydro-4H-chromene-3-carbonitrile?

4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methylideneamino]-6,8-dihydro-4H-chromene-3-carbonitrile has a molecular weight of 487.64 g/mol, XLogP of 6.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methylideneamino]-6,8-dihydro-4H-chromene-3-carbonitrile is sourced from PubChem (CID 3717935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).