ethyl (3S,4aS)-3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]-1-(furan-2-ylmethyl)-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate

C25H33N3O7 — CID 53301082

About ethyl (3S,4aS)-3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]-1-(furan-2-ylmethyl)-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate

ethyl (3S,4aS)-3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]-1-(furan-2-ylmethyl)-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate (PubChem CID 53301082) has the molecular formula C25H33N3O7 and a molecular weight of 487.55 g/mol. Its IUPAC name is ethyl (3S,4aS)-3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]-1-(furan-2-ylmethyl)-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate.

Molecular Properties

• Compound Name: ethyl (3S,4aS)-3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]-1-(furan-2-ylmethyl)-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
• PubChem CID: 53301082
• Molecular Formula: C25H33N3O7
• Molecular Weight: 487.55 g/mol
• Exact Mass: 487.23
• IUPAC Name: ethyl (3S,4aS)-3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]-1-(furan-2-ylmethyl)-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)C[C@@H]2C[C@@]3(C(=O)OCC)CCC=C3N(Cc3ccco3)C2=O)CC1
• InChI: InChI=1S/C25H33N3O7/c1-3-33-23(31)25-9-5-8-20(25)28(17-19-7-6-14-35-19)22(30)18(16-25)15-21(29)26-10-12-27(13-11-26)24(32)34-4-2/h6-8,14,18H,3-5,9-13,15-17H2,1-2H3/t18-,25+/m1/s1
• InChIKey: RFSOBCCUGITQLI-CJAUYULYSA-N
• XLogP: 2.55
• TPSA: 109.60 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.55
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4aS)-3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]-1-(furan-2-ylmethyl)-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate?

The IUPAC name of ethyl (3S,4aS)-3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]-1-(furan-2-ylmethyl)-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate (CID 53301082) is ethyl (3S,4aS)-3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]-1-(furan-2-ylmethyl)-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate.

What is the SMILES notation for ethyl (3S,4aS)-3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]-1-(furan-2-ylmethyl)-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate?

The canonical SMILES for ethyl (3S,4aS)-3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]-1-(furan-2-ylmethyl)-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate is CCOC(=O)N1CCN(C(=O)C[C@@H]2C[C@@]3(C(=O)OCC)CCC=C3N(Cc3ccco3)C2=O)CC1.

What is the InChIKey of ethyl (3S,4aS)-3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]-1-(furan-2-ylmethyl)-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate?

The InChIKey is RFSOBCCUGITQLI-CJAUYULYSA-N. The full InChI is InChI=1S/C25H33N3O7/c1-3-33-23(31)25-9-5-8-20(25)28(17-19-7-6-14-35-19)22(30)18(16-25)15-21(29)26-10-12-27(13-11-26)24(32)34-4-2/h6-8,14,18H,3-5,9-13,15-17H2,1-2H3/t18-,25+/m1/s1.

What are the key properties of ethyl (3S,4aS)-3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]-1-(furan-2-ylmethyl)-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate?

ethyl (3S,4aS)-3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]-1-(furan-2-ylmethyl)-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate has a molecular weight of 487.55 g/mol, XLogP of 2.55, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S,4aS)-3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]-1-(furan-2-ylmethyl)-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate is sourced from PubChem (CID 53301082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).