ethyl 3-(2-hydroxy-3-morpholin-4-ylpropyl)-1,5,7-trimethyl-4-oxophthalazine-6-carboxylate

C21H29N3O5 — CID 15075899

IUPACethyl 3-(2-hydroxy-3-morpholin-4-ylpropyl)-1,5,7-trimethyl-4-oxophthalazine-6-carboxylate
SMILESCCOC(=O)c1c(C)cc2c(C)nn(CC(O)CN3CCOCC3)c(=O)c2c1C
InChIInChI=1S/C21H29N3O5/c1-5-29-21(27)18-13(2)10-17-15(4)22-24(20(26)19(17)14(18)3)12-16(25)11-23-6-8-28-9-7-23/h10,16,25H,5-9,11-12H2,1-4H3
InChIKeyPILXWWQMIGWEHM-UHFFFAOYSA-N
MW403.48 g/mol
LogP1.19
Rot. Bonds6

About ethyl 3-(2-hydroxy-3-morpholin-4-ylpropyl)-1,5,7-trimethyl-4-oxophthalazine-6-carboxylate

ethyl 3-(2-hydroxy-3-morpholin-4-ylpropyl)-1,5,7-trimethyl-4-oxophthalazine-6-carboxylate (PubChem CID 15075899) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is ethyl 3-(2-hydroxy-3-morpholin-4-ylpropyl)-1,5,7-trimethyl-4-oxophthalazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-hydroxy-3-morpholin-4-ylpropyl)-1,5,7-trimethyl-4-oxophthalazine-6-carboxylate
PubChem CID15075899
Molecular FormulaC21H29N3O5
Molecular Weight403.48 g/mol
Exact Mass403.21
IUPAC Nameethyl 3-(2-hydroxy-3-morpholin-4-ylpropyl)-1,5,7-trimethyl-4-oxophthalazine-6-carboxylate
SMILESCCOC(=O)c1c(C)cc2c(C)nn(CC(O)CN3CCOCC3)c(=O)c2c1C
InChIInChI=1S/C21H29N3O5/c1-5-29-21(27)18-13(2)10-17-15(4)22-24(20(26)19(17)14(18)3)12-16(25)11-23-6-8-28-9-7-23/h10,16,25H,5-9,11-12H2,1-4H3
InChIKeyPILXWWQMIGWEHM-UHFFFAOYSA-N
XLogP1.19
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-hydroxy-3-morpholin-4-ylpropyl)-1,5,7-trimethyl-4-oxophthalazine-6-carboxylate?
The IUPAC name of ethyl 3-(2-hydroxy-3-morpholin-4-ylpropyl)-1,5,7-trimethyl-4-oxophthalazine-6-carboxylate (CID 15075899) is ethyl 3-(2-hydroxy-3-morpholin-4-ylpropyl)-1,5,7-trimethyl-4-oxophthalazine-6-carboxylate.
What is the SMILES notation for ethyl 3-(2-hydroxy-3-morpholin-4-ylpropyl)-1,5,7-trimethyl-4-oxophthalazine-6-carboxylate?
The canonical SMILES for ethyl 3-(2-hydroxy-3-morpholin-4-ylpropyl)-1,5,7-trimethyl-4-oxophthalazine-6-carboxylate is CCOC(=O)c1c(C)cc2c(C)nn(CC(O)CN3CCOCC3)c(=O)c2c1C.
What is the InChIKey of ethyl 3-(2-hydroxy-3-morpholin-4-ylpropyl)-1,5,7-trimethyl-4-oxophthalazine-6-carboxylate?
The InChIKey is PILXWWQMIGWEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5/c1-5-29-21(27)18-13(2)10-17-15(4)22-24(20(26)19(17)14(18)3)12-16(25)11-23-6-8-28-9-7-23/h10,16,25H,5-9,11-12H2,1-4H3.
What are the key properties of ethyl 3-(2-hydroxy-3-morpholin-4-ylpropyl)-1,5,7-trimethyl-4-oxophthalazine-6-carboxylate?
ethyl 3-(2-hydroxy-3-morpholin-4-ylpropyl)-1,5,7-trimethyl-4-oxophthalazine-6-carboxylate has a molecular weight of 403.48 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-hydroxy-3-morpholin-4-ylpropyl)-1,5,7-trimethyl-4-oxophthalazine-6-carboxylate is sourced from PubChem (CID 15075899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).