ethyl (4aR,8aR)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4,4a,5,6,8a-hexahydroquinoline-7-carboxylate

C20H25NO4 — CID 56954559

IUPACethyl (4aR,8aR)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4,4a,5,6,8a-hexahydroquinoline-7-carboxylate
SMILESCCOC(=O)C1=C[C@H]2[C@@H](CCC(=O)N2Cc2ccc(OC)cc2)CC1
InChIInChI=1S/C20H25NO4/c1-3-25-20(23)16-7-6-15-8-11-19(22)21(18(15)12-16)13-14-4-9-17(24-2)10-5-14/h4-5,9-10,12,15,18H,3,6-8,11,13H2,1-2H3/t15-,18+/m1/s1
InChIKeyPMIGROPPXZPGFZ-QAPCUYQASA-N
MW343.42 g/mol
LogP3.09
Rot. Bonds5

About ethyl (4aR,8aR)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4,4a,5,6,8a-hexahydroquinoline-7-carboxylate

ethyl (4aR,8aR)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4,4a,5,6,8a-hexahydroquinoline-7-carboxylate (PubChem CID 56954559) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is ethyl (4aR,8aR)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4,4a,5,6,8a-hexahydroquinoline-7-carboxylate.

Molecular Properties

Compound Nameethyl (4aR,8aR)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4,4a,5,6,8a-hexahydroquinoline-7-carboxylate
PubChem CID56954559
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Nameethyl (4aR,8aR)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4,4a,5,6,8a-hexahydroquinoline-7-carboxylate
SMILESCCOC(=O)C1=C[C@H]2[C@@H](CCC(=O)N2Cc2ccc(OC)cc2)CC1
InChIInChI=1S/C20H25NO4/c1-3-25-20(23)16-7-6-15-8-11-19(22)21(18(15)12-16)13-14-4-9-17(24-2)10-5-14/h4-5,9-10,12,15,18H,3,6-8,11,13H2,1-2H3/t15-,18+/m1/s1
InChIKeyPMIGROPPXZPGFZ-QAPCUYQASA-N
XLogP3.09
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (4aR,8aR)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4,4a,5,6,8a-hexahydroquinoline-7-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl (1R,6R,7R)-2-[(4-methoxyphenyl)methyl]-3-oxo-2-azabicyclo[4.1.0]heptane-7-carboxylate
CID 102388232
(5R)-5-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 124629774
1-[(4-methoxyphenyl)methyl]-5-prop-2-enylpyrrolidin-2-one
CID 102168019
1-[(4-methoxyphenyl)methyl]-N'-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide
CID 146469723
(2S)-N'-[(4-methoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide;hydrochloride
CID 155534976
(4aR,8aS)-6-(furan-2-carbonyl)-1-[(4-methoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 42373032
N'-[(4-hydroxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide
CID 174937980
ethyl 4-[[(4S)-1-[(4-methoxyphenyl)methyl]-7-oxoazepan-4-yl]amino]piperidine-1-carboxylate
CID 42472873
(2S)-1-[(4-fluorophenyl)methyl]-N'-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide;hydrochloride
CID 155537989
(5S,6S)-6-ethyl-1-[(4-methoxyphenyl)methyl]-5-phenylmethoxypiperidin-2-one
CID 102479868
ethyl 5-cyclopropyl-2-[(4-methoxyphenyl)methyl]-1,2,4-triazole-3-carboxylate
CID 155678798
(4aR,8aS)-6-(2,5-dimethoxybenzoyl)-1-[(4-methoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 42462827

Frequently Asked Questions

What is the IUPAC name of ethyl (4aR,8aR)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4,4a,5,6,8a-hexahydroquinoline-7-carboxylate?
The IUPAC name of ethyl (4aR,8aR)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4,4a,5,6,8a-hexahydroquinoline-7-carboxylate (CID 56954559) is ethyl (4aR,8aR)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4,4a,5,6,8a-hexahydroquinoline-7-carboxylate.
What is the SMILES notation for ethyl (4aR,8aR)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4,4a,5,6,8a-hexahydroquinoline-7-carboxylate?
The canonical SMILES for ethyl (4aR,8aR)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4,4a,5,6,8a-hexahydroquinoline-7-carboxylate is CCOC(=O)C1=C[C@H]2[C@@H](CCC(=O)N2Cc2ccc(OC)cc2)CC1.
What is the InChIKey of ethyl (4aR,8aR)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4,4a,5,6,8a-hexahydroquinoline-7-carboxylate?
The InChIKey is PMIGROPPXZPGFZ-QAPCUYQASA-N. The full InChI is InChI=1S/C20H25NO4/c1-3-25-20(23)16-7-6-15-8-11-19(22)21(18(15)12-16)13-14-4-9-17(24-2)10-5-14/h4-5,9-10,12,15,18H,3,6-8,11,13H2,1-2H3/t15-,18+/m1/s1.
What are the key properties of ethyl (4aR,8aR)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4,4a,5,6,8a-hexahydroquinoline-7-carboxylate?
ethyl (4aR,8aR)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4,4a,5,6,8a-hexahydroquinoline-7-carboxylate has a molecular weight of 343.42 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4aR,8aR)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4,4a,5,6,8a-hexahydroquinoline-7-carboxylate is sourced from PubChem (CID 56954559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).