[2-oxo-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl] 4-oxo-3-propylphthalazine-1-carboxylate

C24H31N3O4 — CID 24527078

IUPAC[2-oxo-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl] 4-oxo-3-propylphthalazine-1-carboxylate
SMILESCCCn1nc(C(=O)OCC(=O)NC2CC3CCC2(C)C3(C)C)c2ccccc2c1=O
InChIInChI=1S/C24H31N3O4/c1-5-12-27-21(29)17-9-7-6-8-16(17)20(26-27)22(30)31-14-19(28)25-18-13-15-10-11-24(18,4)23(15,2)3/h6-9,15,18H,5,10-14H2,1-4H3,(H,25,28)
InChIKeyIIKKECNQBAPHHQ-UHFFFAOYSA-N
MW425.53 g/mol
LogP3.29
Rot. Bonds6

About [2-oxo-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl] 4-oxo-3-propylphthalazine-1-carboxylate

[2-oxo-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl] 4-oxo-3-propylphthalazine-1-carboxylate (PubChem CID 24527078) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is [2-oxo-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl] 4-oxo-3-propylphthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl] 4-oxo-3-propylphthalazine-1-carboxylate
PubChem CID24527078
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Name[2-oxo-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl] 4-oxo-3-propylphthalazine-1-carboxylate
SMILESCCCn1nc(C(=O)OCC(=O)NC2CC3CCC2(C)C3(C)C)c2ccccc2c1=O
InChIInChI=1S/C24H31N3O4/c1-5-12-27-21(29)17-9-7-6-8-16(17)20(26-27)22(30)31-14-19(28)25-18-13-15-10-11-24(18,4)23(15,2)3/h6-9,15,18H,5,10-14H2,1-4H3,(H,25,28)
InChIKeyIIKKECNQBAPHHQ-UHFFFAOYSA-N
XLogP3.29
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl] 4-oxo-3-propylphthalazine-1-carboxylate with MolForge

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Related Compounds

[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2680435
[2-oxo-2-(propan-2-ylamino)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2602836
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2648597
[2-(cyclooctylamino)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55325185
[2-oxo-2-(propylcarbamoylamino)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 3361667
[2-[4-(diethylamino)anilino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16502552
[2-(4-acetylanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2602956
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 4666378
[2-oxo-2-(pentan-3-ylamino)ethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 2636580
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16502557
[2-(carbamoylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 2680467
[2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16572824

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl] 4-oxo-3-propylphthalazine-1-carboxylate?
The IUPAC name of [2-oxo-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl] 4-oxo-3-propylphthalazine-1-carboxylate (CID 24527078) is [2-oxo-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl] 4-oxo-3-propylphthalazine-1-carboxylate.
What is the SMILES notation for [2-oxo-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl] 4-oxo-3-propylphthalazine-1-carboxylate?
The canonical SMILES for [2-oxo-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl] 4-oxo-3-propylphthalazine-1-carboxylate is CCCn1nc(C(=O)OCC(=O)NC2CC3CCC2(C)C3(C)C)c2ccccc2c1=O.
What is the InChIKey of [2-oxo-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl] 4-oxo-3-propylphthalazine-1-carboxylate?
The InChIKey is IIKKECNQBAPHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-5-12-27-21(29)17-9-7-6-8-16(17)20(26-27)22(30)31-14-19(28)25-18-13-15-10-11-24(18,4)23(15,2)3/h6-9,15,18H,5,10-14H2,1-4H3,(H,25,28).
What are the key properties of [2-oxo-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl] 4-oxo-3-propylphthalazine-1-carboxylate?
[2-oxo-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl] 4-oxo-3-propylphthalazine-1-carboxylate has a molecular weight of 425.53 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl] 4-oxo-3-propylphthalazine-1-carboxylate is sourced from PubChem (CID 24527078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).