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

C24H28N2O5 — CID 4714539

IUPAC[[1,7,7-trimethyl-4-(propan-2-ylcarbamoyl)-2-bicyclo[2.2.1]heptanylidene]amino] 2-oxochromene-3-carboxylate
SMILESCC(C)NC(=O)C12CCC(C)(C(=NOC(=O)c3cc4ccccc4oc3=O)C1)C2(C)C
InChIInChI=1S/C24H28N2O5/c1-14(2)25-21(29)24-11-10-23(5,22(24,3)4)18(13-24)26-31-20(28)16-12-15-8-6-7-9-17(15)30-19(16)27/h6-9,12,14H,10-11,13H2,1-5H3,(H,25,29)
InChIKeyMFKVRPZIGFOFNZ-UHFFFAOYSA-N
MW424.50 g/mol
LogP4.05
Rot. Bonds4

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

[[1,7,7-trimethyl-4-(propan-2-ylcarbamoyl)-2-bicyclo[2.2.1]heptanylidene]amino] 2-oxochromene-3-carboxylate (PubChem CID 4714539) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is [[1,7,7-trimethyl-4-(propan-2-ylcarbamoyl)-2-bicyclo[2.2.1]heptanylidene]amino] 2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[[1,7,7-trimethyl-4-(propan-2-ylcarbamoyl)-2-bicyclo[2.2.1]heptanylidene]amino] 2-oxochromene-3-carboxylate
PubChem CID4714539
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Name[[1,7,7-trimethyl-4-(propan-2-ylcarbamoyl)-2-bicyclo[2.2.1]heptanylidene]amino] 2-oxochromene-3-carboxylate
SMILESCC(C)NC(=O)C12CCC(C)(C(=NOC(=O)c3cc4ccccc4oc3=O)C1)C2(C)C
InChIInChI=1S/C24H28N2O5/c1-14(2)25-21(29)24-11-10-23(5,22(24,3)4)18(13-24)26-31-20(28)16-12-15-8-6-7-9-17(15)30-19(16)27/h6-9,12,14H,10-11,13H2,1-5H3,(H,25,29)
InChIKeyMFKVRPZIGFOFNZ-UHFFFAOYSA-N
XLogP4.05
TPSA97.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

[[1,7,7-trimethyl-4-[(4-propan-2-ylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 2-oxochromene-3-carboxylate
CID 4714500
[(Z)-[4-[(4-ethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-oxochromene-3-carboxylate
CID 6198199
[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-oxochromene-3-carboxylate
CID 22524906
[[1,7,7-trimethyl-4-(propan-2-ylcarbamoyl)-2-bicyclo[2.2.1]heptanylidene]amino] 4-nitrobenzoate
CID 4714533
[2-oxo-2-(propan-2-ylamino)ethyl] 2-oxochromene-3-carboxylate
CID 7785493
[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 2-oxochromene-3-carboxylate
CID 19186639
[(1R,2R,4S)-4-methoxycarbonyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-oxochromene-3-carboxylate
CID 6959589
[[1,7,7-trimethyl-4-[(4-propan-2-ylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 4-methoxybenzoate
CID 4714499
[(Z)-(4-carbamoyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 2,4-dichlorobenzoate
CID 6198335
[(1R)-1-phenylethyl] 2-oxochromene-3-carboxylate
CID 894703
[[4-[(4-fluorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,4-dichlorobenzoate
CID 4714804
(5-methoxycarbonylfuran-2-yl)methyl 2-oxochromene-3-carboxylate
CID 8707757

Frequently Asked Questions

What is the IUPAC name of [[1,7,7-trimethyl-4-(propan-2-ylcarbamoyl)-2-bicyclo[2.2.1]heptanylidene]amino] 2-oxochromene-3-carboxylate?
The IUPAC name of [[1,7,7-trimethyl-4-(propan-2-ylcarbamoyl)-2-bicyclo[2.2.1]heptanylidene]amino] 2-oxochromene-3-carboxylate (CID 4714539) is [[1,7,7-trimethyl-4-(propan-2-ylcarbamoyl)-2-bicyclo[2.2.1]heptanylidene]amino] 2-oxochromene-3-carboxylate.
What is the SMILES notation for [[1,7,7-trimethyl-4-(propan-2-ylcarbamoyl)-2-bicyclo[2.2.1]heptanylidene]amino] 2-oxochromene-3-carboxylate?
The canonical SMILES for [[1,7,7-trimethyl-4-(propan-2-ylcarbamoyl)-2-bicyclo[2.2.1]heptanylidene]amino] 2-oxochromene-3-carboxylate is CC(C)NC(=O)C12CCC(C)(C(=NOC(=O)c3cc4ccccc4oc3=O)C1)C2(C)C.
What is the InChIKey of [[1,7,7-trimethyl-4-(propan-2-ylcarbamoyl)-2-bicyclo[2.2.1]heptanylidene]amino] 2-oxochromene-3-carboxylate?
The InChIKey is MFKVRPZIGFOFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5/c1-14(2)25-21(29)24-11-10-23(5,22(24,3)4)18(13-24)26-31-20(28)16-12-15-8-6-7-9-17(15)30-19(16)27/h6-9,12,14H,10-11,13H2,1-5H3,(H,25,29).
What are the key properties of [[1,7,7-trimethyl-4-(propan-2-ylcarbamoyl)-2-bicyclo[2.2.1]heptanylidene]amino] 2-oxochromene-3-carboxylate?
[[1,7,7-trimethyl-4-(propan-2-ylcarbamoyl)-2-bicyclo[2.2.1]heptanylidene]amino] 2-oxochromene-3-carboxylate has a molecular weight of 424.50 g/mol, XLogP of 4.05, 4 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-(propan-2-ylcarbamoyl)-2-bicyclo[2.2.1]heptanylidene]amino] 2-oxochromene-3-carboxylate is sourced from PubChem (CID 4714539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).