ethyl 4-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate

C24H29N5O3 — CID 133466538

IUPACethyl 4-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(c(C)nn2C)c1N1CC2OCCN(Cc3ccccc3)C2C1
InChIInChI=1S/C24H29N5O3/c1-4-31-24(30)18-12-25-23-21(16(2)26-27(23)3)22(18)29-14-19-20(15-29)32-11-10-28(19)13-17-8-6-5-7-9-17/h5-9,12,19-20H,4,10-11,13-15H2,1-3H3
InChIKeyRHCMKVSJTQFBIV-UHFFFAOYSA-N
MW435.53 g/mol
LogP2.54
Rot. Bonds5

About ethyl 4-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate

ethyl 4-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 133466538) has the molecular formula C24H29N5O3 and a molecular weight of 435.53 g/mol. Its IUPAC name is ethyl 4-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID133466538
Molecular FormulaC24H29N5O3
Molecular Weight435.53 g/mol
Exact Mass435.23
IUPAC Nameethyl 4-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(c(C)nn2C)c1N1CC2OCCN(Cc3ccccc3)C2C1
InChIInChI=1S/C24H29N5O3/c1-4-31-24(30)18-12-25-23-21(16(2)26-27(23)3)22(18)29-14-19-20(15-29)32-11-10-28(19)13-17-8-6-5-7-9-17/h5-9,12,19-20H,4,10-11,13-15H2,1-3H3
InChIKeyRHCMKVSJTQFBIV-UHFFFAOYSA-N
XLogP2.54
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 4-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate (CID 133466538) is ethyl 4-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2c(c(C)nn2C)c1N1CC2OCCN(Cc3ccccc3)C2C1.
What is the InChIKey of ethyl 4-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is RHCMKVSJTQFBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3/c1-4-31-24(30)18-12-25-23-21(16(2)26-27(23)3)22(18)29-14-19-20(15-29)32-11-10-28(19)13-17-8-6-5-7-9-17/h5-9,12,19-20H,4,10-11,13-15H2,1-3H3.
What are the key properties of ethyl 4-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate?
ethyl 4-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 435.53 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 133466538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).