ethyl (3S,4aS)-1-benzyl-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate

C26H30N2O5 — CID 53300022

IUPACethyl (3S,4aS)-1-benzyl-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
SMILESCCOC(=O)[C@]12CCC=C1N(Cc1ccccc1)C(=O)[C@H](CC(=O)NCc1ccc(C)o1)C2
InChIInChI=1S/C26H30N2O5/c1-3-32-25(31)26-13-7-10-22(26)28(17-19-8-5-4-6-9-19)24(30)20(15-26)14-23(29)27-16-21-12-11-18(2)33-21/h4-6,8-12,20H,3,7,13-17H2,1-2H3,(H,27,29)/t20-,26+/m1/s1
InChIKeyMEKJNSPFOIIJCK-IBVKSMDESA-N
MW450.54 g/mol
LogP3.87
Rot. Bonds8

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

ethyl (3S,4aS)-1-benzyl-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate (PubChem CID 53300022) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is ethyl (3S,4aS)-1-benzyl-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4aS)-1-benzyl-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
PubChem CID53300022
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Nameethyl (3S,4aS)-1-benzyl-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
SMILESCCOC(=O)[C@]12CCC=C1N(Cc1ccccc1)C(=O)[C@H](CC(=O)NCc1ccc(C)o1)C2
InChIInChI=1S/C26H30N2O5/c1-3-32-25(31)26-13-7-10-22(26)28(17-19-8-5-4-6-9-19)24(30)20(15-26)14-23(29)27-16-21-12-11-18(2)33-21/h4-6,8-12,20H,3,7,13-17H2,1-2H3,(H,27,29)/t20-,26+/m1/s1
InChIKeyMEKJNSPFOIIJCK-IBVKSMDESA-N
XLogP3.87
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (3S,4aS)-1-benzyl-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4aS)-1-benzyl-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate?
The IUPAC name of ethyl (3S,4aS)-1-benzyl-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate (CID 53300022) is ethyl (3S,4aS)-1-benzyl-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate.
What is the SMILES notation for ethyl (3S,4aS)-1-benzyl-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate?
The canonical SMILES for ethyl (3S,4aS)-1-benzyl-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate is CCOC(=O)[C@]12CCC=C1N(Cc1ccccc1)C(=O)[C@H](CC(=O)NCc1ccc(C)o1)C2.
What is the InChIKey of ethyl (3S,4aS)-1-benzyl-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate?
The InChIKey is MEKJNSPFOIIJCK-IBVKSMDESA-N. The full InChI is InChI=1S/C26H30N2O5/c1-3-32-25(31)26-13-7-10-22(26)28(17-19-8-5-4-6-9-19)24(30)20(15-26)14-23(29)27-16-21-12-11-18(2)33-21/h4-6,8-12,20H,3,7,13-17H2,1-2H3,(H,27,29)/t20-,26+/m1/s1.
What are the key properties of ethyl (3S,4aS)-1-benzyl-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate?
ethyl (3S,4aS)-1-benzyl-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate has a molecular weight of 450.54 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4aS)-1-benzyl-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate is sourced from PubChem (CID 53300022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).