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

C25H32Cl2N2O4 — CID 53300207

IUPACethyl (3S,4aS)-1-[(2,4-dichlorophenyl)methyl]-3-[2-(3-methylbutylamino)-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)NCCC(C)C)C2
InChIInChI=1S/C25H32Cl2N2O4/c1-4-33-24(32)25-10-5-6-21(25)29(15-17-7-8-19(26)13-20(17)27)23(31)18(14-25)12-22(30)28-11-9-16(2)3/h6-8,13,16,18H,4-5,9-12,14-15H2,1-3H3,(H,28,30)/t18-,25+/m1/s1
InChIKeyLPQPZQHNWHBVPP-CJAUYULYSA-N
MW495.45 g/mol
LogP5.12
Rot. Bonds9

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

ethyl (3S,4aS)-1-[(2,4-dichlorophenyl)methyl]-3-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate (PubChem CID 53300207) has the molecular formula C25H32Cl2N2O4 and a molecular weight of 495.45 g/mol. Its IUPAC name is ethyl (3S,4aS)-1-[(2,4-dichlorophenyl)methyl]-3-[2-(3-methylbutylamino)-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-methylbutylamino)-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
PubChem CID53300207
Molecular FormulaC25H32Cl2N2O4
Molecular Weight495.45 g/mol
Exact Mass494.17
IUPAC Nameethyl (3S,4aS)-1-[(2,4-dichlorophenyl)methyl]-3-[2-(3-methylbutylamino)-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)NCCC(C)C)C2
InChIInChI=1S/C25H32Cl2N2O4/c1-4-33-24(32)25-10-5-6-21(25)29(15-17-7-8-19(26)13-20(17)27)23(31)18(14-25)12-22(30)28-11-9-16(2)3/h6-8,13,16,18H,4-5,9-12,14-15H2,1-3H3,(H,28,30)/t18-,25+/m1/s1
InChIKeyLPQPZQHNWHBVPP-CJAUYULYSA-N
XLogP5.12
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.45
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (3S,4aS)-1-[(2,4-dichlorophenyl)methyl]-3-[2-(3-methylbutylamino)-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-methylbutylamino)-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-methylbutylamino)-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate (CID 53300207) is ethyl (3S,4aS)-1-[(2,4-dichlorophenyl)methyl]-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-[(2,4-dichlorophenyl)methyl]-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-[(2,4-dichlorophenyl)methyl]-3-[2-(3-methylbutylamino)-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)NCCC(C)C)C2.
What is the InChIKey of ethyl (3S,4aS)-1-[(2,4-dichlorophenyl)methyl]-3-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate?
The InChIKey is LPQPZQHNWHBVPP-CJAUYULYSA-N. The full InChI is InChI=1S/C25H32Cl2N2O4/c1-4-33-24(32)25-10-5-6-21(25)29(15-17-7-8-19(26)13-20(17)27)23(31)18(14-25)12-22(30)28-11-9-16(2)3/h6-8,13,16,18H,4-5,9-12,14-15H2,1-3H3,(H,28,30)/t18-,25+/m1/s1.
What are the key properties of ethyl (3S,4aS)-1-[(2,4-dichlorophenyl)methyl]-3-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate?
ethyl (3S,4aS)-1-[(2,4-dichlorophenyl)methyl]-3-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate has a molecular weight of 495.45 g/mol, XLogP of 5.12, 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-[(2,4-dichlorophenyl)methyl]-3-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate is sourced from PubChem (CID 53300207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).