ethyl (3aR,8aR)-2-(2-methoxyethyl)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate

C18H29N3O3S — CID 97378702

IUPACethyl (3aR,8aR)-2-(2-methoxyethyl)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
SMILESCCOC(=O)[C@]12CCCN(Cc3nccs3)C[C@H]1CN(CCOC)C2
InChIInChI=1S/C18H29N3O3S/c1-3-24-17(22)18-5-4-7-20(13-16-19-6-10-25-16)11-15(18)12-21(14-18)8-9-23-2/h6,10,15H,3-5,7-9,11-14H2,1-2H3/t15-,18-/m0/s1
InChIKeyKTHSTMFWSYZKNP-YJBOKZPZSA-N
MW367.52 g/mol
LogP1.87
Rot. Bonds7

About ethyl (3aR,8aR)-2-(2-methoxyethyl)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate

ethyl (3aR,8aR)-2-(2-methoxyethyl)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate (PubChem CID 97378702) has the molecular formula C18H29N3O3S and a molecular weight of 367.52 g/mol. Its IUPAC name is ethyl (3aR,8aR)-2-(2-methoxyethyl)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,8aR)-2-(2-methoxyethyl)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
PubChem CID97378702
Molecular FormulaC18H29N3O3S
Molecular Weight367.52 g/mol
Exact Mass367.19
IUPAC Nameethyl (3aR,8aR)-2-(2-methoxyethyl)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
SMILESCCOC(=O)[C@]12CCCN(Cc3nccs3)C[C@H]1CN(CCOC)C2
InChIInChI=1S/C18H29N3O3S/c1-3-24-17(22)18-5-4-7-20(13-16-19-6-10-25-16)11-15(18)12-21(14-18)8-9-23-2/h6,10,15H,3-5,7-9,11-14H2,1-2H3/t15-,18-/m0/s1
InChIKeyKTHSTMFWSYZKNP-YJBOKZPZSA-N
XLogP1.87
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl (3aR,8aR)-2-(2-methoxyethyl)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-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 (3aR,8aR)-2-(2-methoxyethyl)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate?
The IUPAC name of ethyl (3aR,8aR)-2-(2-methoxyethyl)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate (CID 97378702) is ethyl (3aR,8aR)-2-(2-methoxyethyl)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate.
What is the SMILES notation for ethyl (3aR,8aR)-2-(2-methoxyethyl)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate?
The canonical SMILES for ethyl (3aR,8aR)-2-(2-methoxyethyl)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate is CCOC(=O)[C@]12CCCN(Cc3nccs3)C[C@H]1CN(CCOC)C2.
What is the InChIKey of ethyl (3aR,8aR)-2-(2-methoxyethyl)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate?
The InChIKey is KTHSTMFWSYZKNP-YJBOKZPZSA-N. The full InChI is InChI=1S/C18H29N3O3S/c1-3-24-17(22)18-5-4-7-20(13-16-19-6-10-25-16)11-15(18)12-21(14-18)8-9-23-2/h6,10,15H,3-5,7-9,11-14H2,1-2H3/t15-,18-/m0/s1.
What are the key properties of ethyl (3aR,8aR)-2-(2-methoxyethyl)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate?
ethyl (3aR,8aR)-2-(2-methoxyethyl)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate has a molecular weight of 367.52 g/mol, XLogP of 1.87, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,8aR)-2-(2-methoxyethyl)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate is sourced from PubChem (CID 97378702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).