[[1,7,7-trimethyl-4-[(4-propan-2-ylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 2-oxochromene-3-carboxylate

C30H32N2O5 — CID 4714500

About [[1,7,7-trimethyl-4-[(4-propan-2-ylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 2-oxochromene-3-carboxylate

[[1,7,7-trimethyl-4-[(4-propan-2-ylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 2-oxochromene-3-carboxylate (PubChem CID 4714500) has the molecular formula C30H32N2O5 and a molecular weight of 500.60 g/mol. Its IUPAC name is [[1,7,7-trimethyl-4-[(4-propan-2-ylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 2-oxochromene-3-carboxylate.

Molecular Properties

• Compound Name: [[1,7,7-trimethyl-4-[(4-propan-2-ylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 2-oxochromene-3-carboxylate
• PubChem CID: 4714500
• Molecular Formula: C30H32N2O5
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.23
• IUPAC Name: [[1,7,7-trimethyl-4-[(4-propan-2-ylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 2-oxochromene-3-carboxylate
• SMILES: CC(C)c1ccc(NC(=O)C23CCC(C)(C(=NOC(=O)c4cc5ccccc5oc4=O)C2)C3(C)C)cc1
• InChI: InChI=1S/C30H32N2O5/c1-18(2)19-10-12-21(13-11-19)31-27(35)30-15-14-29(5,28(30,3)4)24(17-30)32-37-26(34)22-16-20-8-6-7-9-23(20)36-25(22)33/h6-13,16,18H,14-15,17H2,1-5H3,(H,31,35)
• InChIKey: DOEZQSARSPLTED-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 97.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[1,7,7-trimethyl-4-[(4-propan-2-ylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 2-oxochromene-3-carboxylate?

The IUPAC name of [[1,7,7-trimethyl-4-[(4-propan-2-ylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 2-oxochromene-3-carboxylate (CID 4714500) is [[1,7,7-trimethyl-4-[(4-propan-2-ylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 2-oxochromene-3-carboxylate.

What is the SMILES notation for [[1,7,7-trimethyl-4-[(4-propan-2-ylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 2-oxochromene-3-carboxylate?

The canonical SMILES for [[1,7,7-trimethyl-4-[(4-propan-2-ylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 2-oxochromene-3-carboxylate is CC(C)c1ccc(NC(=O)C23CCC(C)(C(=NOC(=O)c4cc5ccccc5oc4=O)C2)C3(C)C)cc1.

What is the InChIKey of [[1,7,7-trimethyl-4-[(4-propan-2-ylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 2-oxochromene-3-carboxylate?

The InChIKey is DOEZQSARSPLTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O5/c1-18(2)19-10-12-21(13-11-19)31-27(35)30-15-14-29(5,28(30,3)4)24(17-30)32-37-26(34)22-16-20-8-6-7-9-23(20)36-25(22)33/h6-13,16,18H,14-15,17H2,1-5H3,(H,31,35).

What are the key properties of [[1,7,7-trimethyl-4-[(4-propan-2-ylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 2-oxochromene-3-carboxylate?

[[1,7,7-trimethyl-4-[(4-propan-2-ylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 2-oxochromene-3-carboxylate has a molecular weight of 500.60 g/mol, XLogP of 6.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [[1,7,7-trimethyl-4-[(4-propan-2-ylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 2-oxochromene-3-carboxylate is sourced from PubChem (CID 4714500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).