ethyl (5aS,8aR)-1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoyl]-2,5,6,7,8,8a-hexahydrocyclopenta[b]azepine-5a-carboxylate

C21H29N3O3S — CID 110217422

IUPACethyl (5aS,8aR)-1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoyl]-2,5,6,7,8,8a-hexahydrocyclopenta[b]azepine-5a-carboxylate
SMILESCCOC(=O)[C@@]12CC=CCN(C(=O)C(C)Sc3nc(C)cc(C)n3)[C@@H]1CCC2
InChIInChI=1S/C21H29N3O3S/c1-5-27-19(26)21-10-6-7-12-24(17(21)9-8-11-21)18(25)16(4)28-20-22-14(2)13-15(3)23-20/h6-7,13,16-17H,5,8-12H2,1-4H3/t16?,17-,21-/m1/s1
InChIKeySIGTZPNRZHEATQ-PBTLETOKSA-N
MW403.55 g/mol
LogP3.46
Rot. Bonds5

About ethyl (5aS,8aR)-1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoyl]-2,5,6,7,8,8a-hexahydrocyclopenta[b]azepine-5a-carboxylate

ethyl (5aS,8aR)-1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoyl]-2,5,6,7,8,8a-hexahydrocyclopenta[b]azepine-5a-carboxylate (PubChem CID 110217422) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is ethyl (5aS,8aR)-1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoyl]-2,5,6,7,8,8a-hexahydrocyclopenta[b]azepine-5a-carboxylate.

Molecular Properties

Compound Nameethyl (5aS,8aR)-1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoyl]-2,5,6,7,8,8a-hexahydrocyclopenta[b]azepine-5a-carboxylate
PubChem CID110217422
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Nameethyl (5aS,8aR)-1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoyl]-2,5,6,7,8,8a-hexahydrocyclopenta[b]azepine-5a-carboxylate
SMILESCCOC(=O)[C@@]12CC=CCN(C(=O)C(C)Sc3nc(C)cc(C)n3)[C@@H]1CCC2
InChIInChI=1S/C21H29N3O3S/c1-5-27-19(26)21-10-6-7-12-24(17(21)9-8-11-21)18(25)16(4)28-20-22-14(2)13-15(3)23-20/h6-7,13,16-17H,5,8-12H2,1-4H3/t16?,17-,21-/m1/s1
InChIKeySIGTZPNRZHEATQ-PBTLETOKSA-N
XLogP3.46
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl (5aS,8aR)-1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoyl]-2,5,6,7,8,8a-hexahydrocyclopenta[b]azepine-5a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (5aS,8aR)-1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoyl]-2,5,6,7,8,8a-hexahydrocyclopenta[b]azepine-5a-carboxylate?
The IUPAC name of ethyl (5aS,8aR)-1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoyl]-2,5,6,7,8,8a-hexahydrocyclopenta[b]azepine-5a-carboxylate (CID 110217422) is ethyl (5aS,8aR)-1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoyl]-2,5,6,7,8,8a-hexahydrocyclopenta[b]azepine-5a-carboxylate.
What is the SMILES notation for ethyl (5aS,8aR)-1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoyl]-2,5,6,7,8,8a-hexahydrocyclopenta[b]azepine-5a-carboxylate?
The canonical SMILES for ethyl (5aS,8aR)-1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoyl]-2,5,6,7,8,8a-hexahydrocyclopenta[b]azepine-5a-carboxylate is CCOC(=O)[C@@]12CC=CCN(C(=O)C(C)Sc3nc(C)cc(C)n3)[C@@H]1CCC2.
What is the InChIKey of ethyl (5aS,8aR)-1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoyl]-2,5,6,7,8,8a-hexahydrocyclopenta[b]azepine-5a-carboxylate?
The InChIKey is SIGTZPNRZHEATQ-PBTLETOKSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-5-27-19(26)21-10-6-7-12-24(17(21)9-8-11-21)18(25)16(4)28-20-22-14(2)13-15(3)23-20/h6-7,13,16-17H,5,8-12H2,1-4H3/t16?,17-,21-/m1/s1.
What are the key properties of ethyl (5aS,8aR)-1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoyl]-2,5,6,7,8,8a-hexahydrocyclopenta[b]azepine-5a-carboxylate?
ethyl (5aS,8aR)-1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoyl]-2,5,6,7,8,8a-hexahydrocyclopenta[b]azepine-5a-carboxylate has a molecular weight of 403.55 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5aS,8aR)-1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoyl]-2,5,6,7,8,8a-hexahydrocyclopenta[b]azepine-5a-carboxylate is sourced from PubChem (CID 110217422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).