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

C27H28Cl2N2O4 — CID 53300217

IUPACethyl (3S,4aS)-3-[2-(benzylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-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)NCc1ccccc1)C2
InChIInChI=1S/C27H28Cl2N2O4/c1-2-35-26(34)27-12-6-9-23(27)31(17-19-10-11-21(28)14-22(19)29)25(33)20(15-27)13-24(32)30-16-18-7-4-3-5-8-18/h3-5,7-11,14,20H,2,6,12-13,15-17H2,1H3,(H,30,32)/t20-,27+/m1/s1
InChIKeyFWZKSNNMSBPIGU-HRFSGMKKSA-N
MW515.44 g/mol
LogP5.28
Rot. Bonds8

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

ethyl (3S,4aS)-3-[2-(benzylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate (PubChem CID 53300217) has the molecular formula C27H28Cl2N2O4 and a molecular weight of 515.44 g/mol. Its IUPAC name is ethyl (3S,4aS)-3-[2-(benzylamino)-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-(benzylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
PubChem CID53300217
Molecular FormulaC27H28Cl2N2O4
Molecular Weight515.44 g/mol
Exact Mass514.14
IUPAC Nameethyl (3S,4aS)-3-[2-(benzylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-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)NCc1ccccc1)C2
InChIInChI=1S/C27H28Cl2N2O4/c1-2-35-26(34)27-12-6-9-23(27)31(17-19-10-11-21(28)14-22(19)29)25(33)20(15-27)13-24(32)30-16-18-7-4-3-5-8-18/h3-5,7-11,14,20H,2,6,12-13,15-17H2,1H3,(H,30,32)/t20-,27+/m1/s1
InChIKeyFWZKSNNMSBPIGU-HRFSGMKKSA-N
XLogP5.28
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.44
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4aS)-3-[2-(benzylamino)-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-(benzylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate (CID 53300217) is ethyl (3S,4aS)-3-[2-(benzylamino)-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-(benzylamino)-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-(benzylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-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)NCc1ccccc1)C2.
What is the InChIKey of ethyl (3S,4aS)-3-[2-(benzylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate?
The InChIKey is FWZKSNNMSBPIGU-HRFSGMKKSA-N. The full InChI is InChI=1S/C27H28Cl2N2O4/c1-2-35-26(34)27-12-6-9-23(27)31(17-19-10-11-21(28)14-22(19)29)25(33)20(15-27)13-24(32)30-16-18-7-4-3-5-8-18/h3-5,7-11,14,20H,2,6,12-13,15-17H2,1H3,(H,30,32)/t20-,27+/m1/s1.
What are the key properties of ethyl (3S,4aS)-3-[2-(benzylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate?
ethyl (3S,4aS)-3-[2-(benzylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate has a molecular weight of 515.44 g/mol, XLogP of 5.28, 8 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-(benzylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate is sourced from PubChem (CID 53300217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).