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

C21H29N3O4 — CID 15075898

IUPACethyl 3-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-1,5,7-trimethyl-4-oxophthalazine-6-carboxylate
SMILESCCOC(=O)c1c(C)cc2c(C)nn(CC(O)CN3CCCC3)c(=O)c2c1C
InChIInChI=1S/C21H29N3O4/c1-5-28-21(27)18-13(2)10-17-15(4)22-24(20(26)19(17)14(18)3)12-16(25)11-23-8-6-7-9-23/h10,16,25H,5-9,11-12H2,1-4H3
InChIKeyYPDRFDQZQCRFPD-UHFFFAOYSA-N
MW387.48 g/mol
LogP1.96
Rot. Bonds6

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

ethyl 3-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-1,5,7-trimethyl-4-oxophthalazine-6-carboxylate (PubChem CID 15075898) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is ethyl 3-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-1,5,7-trimethyl-4-oxophthalazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-1,5,7-trimethyl-4-oxophthalazine-6-carboxylate
PubChem CID15075898
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Nameethyl 3-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-1,5,7-trimethyl-4-oxophthalazine-6-carboxylate
SMILESCCOC(=O)c1c(C)cc2c(C)nn(CC(O)CN3CCCC3)c(=O)c2c1C
InChIInChI=1S/C21H29N3O4/c1-5-28-21(27)18-13(2)10-17-15(4)22-24(20(26)19(17)14(18)3)12-16(25)11-23-8-6-7-9-23/h10,16,25H,5-9,11-12H2,1-4H3
InChIKeyYPDRFDQZQCRFPD-UHFFFAOYSA-N
XLogP1.96
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-(2-hydroxy-3-morpholin-4-ylpropyl)-1,5,7-trimethyl-4-oxophthalazine-6-carboxylate
CID 15075899
1-(4-amino-3,5-dimethylpyrazol-1-yl)-3-(azepan-1-yl)propan-2-ol
CID 63945445
diethyl 5,7-dimethyl-3-(4-methylphenyl)-4-oxophthalazine-1,6-dicarboxylate
CID 12797359
ethyl 5-[3-(azepan-1-yl)-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate
CID 4109523
ethyl 6-bromo-1-(2-hydroxy-3-morpholin-4-ylpropyl)-5-methoxy-2-methylindole-3-carboxylate chloride
CID 53350812
ethyl 6-bromo-1-(2-hydroxy-3-morpholin-4-ylpropyl)-5-methoxy-2-methylindole-3-carboxylate;hydrochloride
CID 2838143
ethyl 4-(azocan-1-yl)-3-hydroxybutanoate
CID 82777815
ethyl 2,6,8-trimethyl-1-oxoisoquinoline-7-carboxylate
CID 10978168
ethyl 5,7-dimethyl-4-oxo-1-(propanoyloxymethyl)-3H-phthalazine-6-carboxylate
CID 13061672
ethyl 1-(chloromethyl)-5,7-dimethyl-4-oxo-3H-phthalazine-6-carboxylate
CID 12667884
ethyl 3-(2,6-dichlorophenyl)-5,7-dimethyl-4-oxo-2-(propan-2-ylcarbamoyloxymethyl)quinazoline-6-carboxylate
CID 13312871
ethyl 5-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-2-phenyl-1-benzofuran-3-carboxylate
CID 3427139

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-1,5,7-trimethyl-4-oxophthalazine-6-carboxylate?
The IUPAC name of ethyl 3-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-1,5,7-trimethyl-4-oxophthalazine-6-carboxylate (CID 15075898) is ethyl 3-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-1,5,7-trimethyl-4-oxophthalazine-6-carboxylate.
What is the SMILES notation for ethyl 3-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-1,5,7-trimethyl-4-oxophthalazine-6-carboxylate?
The canonical SMILES for ethyl 3-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-1,5,7-trimethyl-4-oxophthalazine-6-carboxylate is CCOC(=O)c1c(C)cc2c(C)nn(CC(O)CN3CCCC3)c(=O)c2c1C.
What is the InChIKey of ethyl 3-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-1,5,7-trimethyl-4-oxophthalazine-6-carboxylate?
The InChIKey is YPDRFDQZQCRFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-5-28-21(27)18-13(2)10-17-15(4)22-24(20(26)19(17)14(18)3)12-16(25)11-23-8-6-7-9-23/h10,16,25H,5-9,11-12H2,1-4H3.
What are the key properties of ethyl 3-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-1,5,7-trimethyl-4-oxophthalazine-6-carboxylate?
ethyl 3-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-1,5,7-trimethyl-4-oxophthalazine-6-carboxylate has a molecular weight of 387.48 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-1,5,7-trimethyl-4-oxophthalazine-6-carboxylate is sourced from PubChem (CID 15075898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).