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

C24H30Cl2N2O4 — CID 53300216

IUPACethyl (3S,4aS)-3-[2-(butylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
SMILESCCCCNC(=O)C[C@@H]1C[C@@]2(C(=O)OCC)CCC=C2N(Cc2ccc(Cl)cc2Cl)C1=O
InChIInChI=1S/C24H30Cl2N2O4/c1-3-5-11-27-21(29)12-17-14-24(23(31)32-4-2)10-6-7-20(24)28(22(17)30)15-16-8-9-18(25)13-19(16)26/h7-9,13,17H,3-6,10-12,14-15H2,1-2H3,(H,27,29)/t17-,24+/m1/s1
InChIKeyPCXPWBBQLPORDX-OSPHWJPCSA-N
MW481.42 g/mol
LogP4.88
Rot. Bonds9

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

ethyl (3S,4aS)-3-[2-(butylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate (PubChem CID 53300216) has the molecular formula C24H30Cl2N2O4 and a molecular weight of 481.42 g/mol. Its IUPAC name is ethyl (3S,4aS)-3-[2-(butylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4aS)-3-[2-(butylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
PubChem CID53300216
Molecular FormulaC24H30Cl2N2O4
Molecular Weight481.42 g/mol
Exact Mass480.16
IUPAC Nameethyl (3S,4aS)-3-[2-(butylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
SMILESCCCCNC(=O)C[C@@H]1C[C@@]2(C(=O)OCC)CCC=C2N(Cc2ccc(Cl)cc2Cl)C1=O
InChIInChI=1S/C24H30Cl2N2O4/c1-3-5-11-27-21(29)12-17-14-24(23(31)32-4-2)10-6-7-20(24)28(22(17)30)15-16-8-9-18(25)13-19(16)26/h7-9,13,17H,3-6,10-12,14-15H2,1-2H3,(H,27,29)/t17-,24+/m1/s1
InChIKeyPCXPWBBQLPORDX-OSPHWJPCSA-N
XLogP4.88
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.42
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (3S,4aS)-3-[2-(butylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-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)-3-[2-(butylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate?
The IUPAC name of ethyl (3S,4aS)-3-[2-(butylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate (CID 53300216) is ethyl (3S,4aS)-3-[2-(butylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate.
What is the SMILES notation for ethyl (3S,4aS)-3-[2-(butylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate?
The canonical SMILES for ethyl (3S,4aS)-3-[2-(butylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate is CCCCNC(=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)-3-[2-(butylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate?
The InChIKey is PCXPWBBQLPORDX-OSPHWJPCSA-N. The full InChI is InChI=1S/C24H30Cl2N2O4/c1-3-5-11-27-21(29)12-17-14-24(23(31)32-4-2)10-6-7-20(24)28(22(17)30)15-16-8-9-18(25)13-19(16)26/h7-9,13,17H,3-6,10-12,14-15H2,1-2H3,(H,27,29)/t17-,24+/m1/s1.
What are the key properties of ethyl (3S,4aS)-3-[2-(butylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate?
ethyl (3S,4aS)-3-[2-(butylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate has a molecular weight of 481.42 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4aS)-3-[2-(butylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate is sourced from PubChem (CID 53300216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).