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

C24H30Cl2N2O5 — CID 53300206

IUPACethyl (3S,4aS)-1-[(2,4-dichlorophenyl)methyl]-3-[2-(3-methoxypropylamino)-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
SMILESCCOC(=O)[C@]12CCC=C1N(Cc1ccc(Cl)cc1Cl)C(=O)[C@H](CC(=O)NCCCOC)C2
InChIInChI=1S/C24H30Cl2N2O5/c1-3-33-23(31)24-9-4-6-20(24)28(15-16-7-8-18(25)13-19(16)26)22(30)17(14-24)12-21(29)27-10-5-11-32-2/h6-8,13,17H,3-5,9-12,14-15H2,1-2H3,(H,27,29)/t17-,24+/m1/s1
InChIKeyNWEJOLYRILAWHG-OSPHWJPCSA-N
MW497.42 g/mol
LogP4.11
Rot. Bonds10

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

ethyl (3S,4aS)-1-[(2,4-dichlorophenyl)methyl]-3-[2-(3-methoxypropylamino)-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate (PubChem CID 53300206) has the molecular formula C24H30Cl2N2O5 and a molecular weight of 497.42 g/mol. Its IUPAC name is ethyl (3S,4aS)-1-[(2,4-dichlorophenyl)methyl]-3-[2-(3-methoxypropylamino)-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4aS)-1-[(2,4-dichlorophenyl)methyl]-3-[2-(3-methoxypropylamino)-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
PubChem CID53300206
Molecular FormulaC24H30Cl2N2O5
Molecular Weight497.42 g/mol
Exact Mass496.15
IUPAC Nameethyl (3S,4aS)-1-[(2,4-dichlorophenyl)methyl]-3-[2-(3-methoxypropylamino)-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
SMILESCCOC(=O)[C@]12CCC=C1N(Cc1ccc(Cl)cc1Cl)C(=O)[C@H](CC(=O)NCCCOC)C2
InChIInChI=1S/C24H30Cl2N2O5/c1-3-33-23(31)24-9-4-6-20(24)28(15-16-7-8-18(25)13-19(16)26)22(30)17(14-24)12-21(29)27-10-5-11-32-2/h6-8,13,17H,3-5,9-12,14-15H2,1-2H3,(H,27,29)/t17-,24+/m1/s1
InChIKeyNWEJOLYRILAWHG-OSPHWJPCSA-N
XLogP4.11
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.42
LogP ≤ 54.11
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]-3-[2-(3-methoxypropylamino)-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-[(2,4-dichlorophenyl)methyl]-3-[2-(3-methoxypropylamino)-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate?
The IUPAC name of ethyl (3S,4aS)-1-[(2,4-dichlorophenyl)methyl]-3-[2-(3-methoxypropylamino)-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate (CID 53300206) is ethyl (3S,4aS)-1-[(2,4-dichlorophenyl)methyl]-3-[2-(3-methoxypropylamino)-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate.
What is the SMILES notation for ethyl (3S,4aS)-1-[(2,4-dichlorophenyl)methyl]-3-[2-(3-methoxypropylamino)-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate?
The canonical SMILES for ethyl (3S,4aS)-1-[(2,4-dichlorophenyl)methyl]-3-[2-(3-methoxypropylamino)-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate is CCOC(=O)[C@]12CCC=C1N(Cc1ccc(Cl)cc1Cl)C(=O)[C@H](CC(=O)NCCCOC)C2.
What is the InChIKey of ethyl (3S,4aS)-1-[(2,4-dichlorophenyl)methyl]-3-[2-(3-methoxypropylamino)-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate?
The InChIKey is NWEJOLYRILAWHG-OSPHWJPCSA-N. The full InChI is InChI=1S/C24H30Cl2N2O5/c1-3-33-23(31)24-9-4-6-20(24)28(15-16-7-8-18(25)13-19(16)26)22(30)17(14-24)12-21(29)27-10-5-11-32-2/h6-8,13,17H,3-5,9-12,14-15H2,1-2H3,(H,27,29)/t17-,24+/m1/s1.
What are the key properties of ethyl (3S,4aS)-1-[(2,4-dichlorophenyl)methyl]-3-[2-(3-methoxypropylamino)-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate?
ethyl (3S,4aS)-1-[(2,4-dichlorophenyl)methyl]-3-[2-(3-methoxypropylamino)-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate has a molecular weight of 497.42 g/mol, XLogP of 4.11, 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]-3-[2-(3-methoxypropylamino)-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate is sourced from PubChem (CID 53300206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).