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

C25H34N2O4 — CID 53300008

IUPACethyl (3S,4aS)-1-benzyl-3-[2-(3-methylbutylamino)-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)NCCC(C)C)C2
InChIInChI=1S/C25H34N2O4/c1-4-31-24(30)25-13-8-11-21(25)27(17-19-9-6-5-7-10-19)23(29)20(16-25)15-22(28)26-14-12-18(2)3/h5-7,9-11,18,20H,4,8,12-17H2,1-3H3,(H,26,28)/t20-,25+/m1/s1
InChIKeyKAXZEBVECRSAJC-NLFFAJNJSA-N
MW426.56 g/mol
LogP3.81
Rot. Bonds9

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

ethyl (3S,4aS)-1-benzyl-3-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate (PubChem CID 53300008) has the molecular formula C25H34N2O4 and a molecular weight of 426.56 g/mol. Its IUPAC name is ethyl (3S,4aS)-1-benzyl-3-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4aS)-1-benzyl-3-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
PubChem CID53300008
Molecular FormulaC25H34N2O4
Molecular Weight426.56 g/mol
Exact Mass426.25
IUPAC Nameethyl (3S,4aS)-1-benzyl-3-[2-(3-methylbutylamino)-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)NCCC(C)C)C2
InChIInChI=1S/C25H34N2O4/c1-4-31-24(30)25-13-8-11-21(25)27(17-19-9-6-5-7-10-19)23(29)20(16-25)15-22(28)26-14-12-18(2)3/h5-7,9-11,18,20H,4,8,12-17H2,1-3H3,(H,26,28)/t20-,25+/m1/s1
InChIKeyKAXZEBVECRSAJC-NLFFAJNJSA-N
XLogP3.81
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4aS)-1-benzyl-3-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate?
The IUPAC name of ethyl (3S,4aS)-1-benzyl-3-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate (CID 53300008) is ethyl (3S,4aS)-1-benzyl-3-[2-(3-methylbutylamino)-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-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate?
The canonical SMILES for ethyl (3S,4aS)-1-benzyl-3-[2-(3-methylbutylamino)-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)NCCC(C)C)C2.
What is the InChIKey of ethyl (3S,4aS)-1-benzyl-3-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate?
The InChIKey is KAXZEBVECRSAJC-NLFFAJNJSA-N. The full InChI is InChI=1S/C25H34N2O4/c1-4-31-24(30)25-13-8-11-21(25)27(17-19-9-6-5-7-10-19)23(29)20(16-25)15-22(28)26-14-12-18(2)3/h5-7,9-11,18,20H,4,8,12-17H2,1-3H3,(H,26,28)/t20-,25+/m1/s1.
What are the key properties of ethyl (3S,4aS)-1-benzyl-3-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate?
ethyl (3S,4aS)-1-benzyl-3-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate has a molecular weight of 426.56 g/mol, XLogP of 3.81, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4aS)-1-benzyl-3-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate is sourced from PubChem (CID 53300008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).