ethyl (3S,4aS)-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate

C27H33Cl2N3O5 — CID 53300220

IUPACethyl (3S,4aS)-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
SMILESCCOC(=O)[C@]12CCC=C1N(Cc1ccc(Cl)cc1Cl)C(=O)[C@H](CC(=O)NCCCN1CCCC1=O)C2
InChIInChI=1S/C27H33Cl2N3O5/c1-2-37-26(36)27-10-3-6-22(27)32(17-18-8-9-20(28)15-21(18)29)25(35)19(16-27)14-23(33)30-11-5-13-31-12-4-7-24(31)34/h6,8-9,15,19H,2-5,7,10-14,16-17H2,1H3,(H,30,33)/t19-,27+/m1/s1
InChIKeyZDGPGWMFOVXTCW-WINIVTDRSA-N
MW550.48 g/mol
LogP4.09
Rot. Bonds10

About ethyl (3S,4aS)-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate

ethyl (3S,4aS)-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate (PubChem CID 53300220) has the molecular formula C27H33Cl2N3O5 and a molecular weight of 550.48 g/mol. Its IUPAC name is ethyl (3S,4aS)-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4aS)-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
PubChem CID53300220
Molecular FormulaC27H33Cl2N3O5
Molecular Weight550.48 g/mol
Exact Mass549.18
IUPAC Nameethyl (3S,4aS)-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
SMILESCCOC(=O)[C@]12CCC=C1N(Cc1ccc(Cl)cc1Cl)C(=O)[C@H](CC(=O)NCCCN1CCCC1=O)C2
InChIInChI=1S/C27H33Cl2N3O5/c1-2-37-26(36)27-10-3-6-22(27)32(17-18-8-9-20(28)15-21(18)29)25(35)19(16-27)14-23(33)30-11-5-13-31-12-4-7-24(31)34/h6,8-9,15,19H,2-5,7,10-14,16-17H2,1H3,(H,30,33)/t19-,27+/m1/s1
InChIKeyZDGPGWMFOVXTCW-WINIVTDRSA-N
XLogP4.09
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.48
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (3S,4aS)-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-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-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate?
The IUPAC name of ethyl (3S,4aS)-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate (CID 53300220) is ethyl (3S,4aS)-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate.
What is the SMILES notation for ethyl (3S,4aS)-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate?
The canonical SMILES for ethyl (3S,4aS)-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate is CCOC(=O)[C@]12CCC=C1N(Cc1ccc(Cl)cc1Cl)C(=O)[C@H](CC(=O)NCCCN1CCCC1=O)C2.
What is the InChIKey of ethyl (3S,4aS)-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate?
The InChIKey is ZDGPGWMFOVXTCW-WINIVTDRSA-N. The full InChI is InChI=1S/C27H33Cl2N3O5/c1-2-37-26(36)27-10-3-6-22(27)32(17-18-8-9-20(28)15-21(18)29)25(35)19(16-27)14-23(33)30-11-5-13-31-12-4-7-24(31)34/h6,8-9,15,19H,2-5,7,10-14,16-17H2,1H3,(H,30,33)/t19-,27+/m1/s1.
What are the key properties of ethyl (3S,4aS)-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate?
ethyl (3S,4aS)-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate has a molecular weight of 550.48 g/mol, XLogP of 4.09, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4aS)-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate is sourced from PubChem (CID 53300220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).