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

C23H24Cl2N2O4 — CID 53300204

IUPACethyl (3S,4aS)-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[2-oxo-2-(prop-2-ynylamino)ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
SMILESC#CCNC(=O)C[C@@H]1C[C@@]2(C(=O)OCC)CCC=C2N(Cc2ccc(Cl)cc2Cl)C1=O
InChIInChI=1S/C23H24Cl2N2O4/c1-3-10-26-20(28)11-16-13-23(22(30)31-4-2)9-5-6-19(23)27(21(16)29)14-15-7-8-17(24)12-18(15)25/h1,6-8,12,16H,4-5,9-11,13-14H2,2H3,(H,26,28)/t16-,23+/m1/s1
InChIKeyKQXITGLYLWODDL-MWTRTKDXSA-N
MW463.36 g/mol
LogP3.71
Rot. Bonds7

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

ethyl (3S,4aS)-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[2-oxo-2-(prop-2-ynylamino)ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate (PubChem CID 53300204) has the molecular formula C23H24Cl2N2O4 and a molecular weight of 463.36 g/mol. Its IUPAC name is ethyl (3S,4aS)-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[2-oxo-2-(prop-2-ynylamino)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-(prop-2-ynylamino)ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
PubChem CID53300204
Molecular FormulaC23H24Cl2N2O4
Molecular Weight463.36 g/mol
Exact Mass462.11
IUPAC Nameethyl (3S,4aS)-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[2-oxo-2-(prop-2-ynylamino)ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
SMILESC#CCNC(=O)C[C@@H]1C[C@@]2(C(=O)OCC)CCC=C2N(Cc2ccc(Cl)cc2Cl)C1=O
InChIInChI=1S/C23H24Cl2N2O4/c1-3-10-26-20(28)11-16-13-23(22(30)31-4-2)9-5-6-19(23)27(21(16)29)14-15-7-8-17(24)12-18(15)25/h1,6-8,12,16H,4-5,9-11,13-14H2,2H3,(H,26,28)/t16-,23+/m1/s1
InChIKeyKQXITGLYLWODDL-MWTRTKDXSA-N
XLogP3.71
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.36
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (3S,4aS)-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[2-oxo-2-(prop-2-ynylamino)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-(prop-2-ynylamino)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-(prop-2-ynylamino)ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate (CID 53300204) is ethyl (3S,4aS)-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[2-oxo-2-(prop-2-ynylamino)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-(prop-2-ynylamino)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-(prop-2-ynylamino)ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate is C#CCNC(=O)C[C@@H]1C[C@@]2(C(=O)OCC)CCC=C2N(Cc2ccc(Cl)cc2Cl)C1=O.
What is the InChIKey of ethyl (3S,4aS)-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[2-oxo-2-(prop-2-ynylamino)ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate?
The InChIKey is KQXITGLYLWODDL-MWTRTKDXSA-N. The full InChI is InChI=1S/C23H24Cl2N2O4/c1-3-10-26-20(28)11-16-13-23(22(30)31-4-2)9-5-6-19(23)27(21(16)29)14-15-7-8-17(24)12-18(15)25/h1,6-8,12,16H,4-5,9-11,13-14H2,2H3,(H,26,28)/t16-,23+/m1/s1.
What are the key properties of ethyl (3S,4aS)-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[2-oxo-2-(prop-2-ynylamino)ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate?
ethyl (3S,4aS)-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-[2-oxo-2-(prop-2-ynylamino)ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate has a molecular weight of 463.36 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 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-(prop-2-ynylamino)ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate is sourced from PubChem (CID 53300204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).