ethyl 1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-2-oxo-4,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate

C20H25NO6 — CID 10714500

IUPACethyl 1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-2-oxo-4,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate
SMILESCCOC(=O)C1(O)CC2=C(CCC2)N(Cc2ccc(OC)c(OC)c2)C1=O
InChIInChI=1S/C20H25NO6/c1-4-27-19(23)20(24)11-14-6-5-7-15(14)21(18(20)22)12-13-8-9-16(25-2)17(10-13)26-3/h8-10,24H,4-7,11-12H2,1-3H3
InChIKeyLZVNWDNEQJBTCN-UHFFFAOYSA-N
MW375.42 g/mol
LogP2.17
Rot. Bonds6

About ethyl 1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-2-oxo-4,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate

ethyl 1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-2-oxo-4,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate (PubChem CID 10714500) has the molecular formula C20H25NO6 and a molecular weight of 375.42 g/mol. Its IUPAC name is ethyl 1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-2-oxo-4,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-2-oxo-4,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate
PubChem CID10714500
Molecular FormulaC20H25NO6
Molecular Weight375.42 g/mol
Exact Mass375.17
IUPAC Nameethyl 1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-2-oxo-4,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate
SMILESCCOC(=O)C1(O)CC2=C(CCC2)N(Cc2ccc(OC)c(OC)c2)C1=O
InChIInChI=1S/C20H25NO6/c1-4-27-19(23)20(24)11-14-6-5-7-15(14)21(18(20)22)12-13-8-9-16(25-2)17(10-13)26-3/h8-10,24H,4-7,11-12H2,1-3H3
InChIKeyLZVNWDNEQJBTCN-UHFFFAOYSA-N
XLogP2.17
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-2-oxo-4,5,6,7-tetrahydrocyclopenta[b]pyridine-3-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

1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4,5,6,7,8-hexahydroquinolin-2-one
CID 5084350
ethyl 1-(3,4-dimethoxyphenyl)-2-oxocyclopentane-1-carboxylate
CID 10085709
ethyl 4-(3,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxylate
CID 13248012
(3S)-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-5-methyl-3-(2-oxopropyl)indol-2-one
CID 7444645
1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-7-methyl-3-(2-oxopropyl)indol-2-one
CID 6499655
(3R)-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one
CID 7444539
(3aR,7aR)-2-[(3-ethoxy-4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 96564616
ethyl 1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 62027038
ethyl (3R,3aR)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-hydroxy-2-oxo-3,4,5,6-tetrahydroindole-3a-carboxylate
CID 23260195
4-[(3,4-dimethoxyphenyl)methyl]-1,1-dioxo-1,4-thiazinane-3,5-dione
CID 5110518
ethyl (1R,3R,3aR,6aR)-1-(3,4-dimethoxyphenyl)-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 11891319
ethyl (1S,3R,3aR,6aS)-1-(3,4-dimethoxyphenyl)-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 11891321

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-2-oxo-4,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate?
The IUPAC name of ethyl 1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-2-oxo-4,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate (CID 10714500) is ethyl 1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-2-oxo-4,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-2-oxo-4,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate?
The canonical SMILES for ethyl 1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-2-oxo-4,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate is CCOC(=O)C1(O)CC2=C(CCC2)N(Cc2ccc(OC)c(OC)c2)C1=O.
What is the InChIKey of ethyl 1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-2-oxo-4,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate?
The InChIKey is LZVNWDNEQJBTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO6/c1-4-27-19(23)20(24)11-14-6-5-7-15(14)21(18(20)22)12-13-8-9-16(25-2)17(10-13)26-3/h8-10,24H,4-7,11-12H2,1-3H3.
What are the key properties of ethyl 1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-2-oxo-4,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate?
ethyl 1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-2-oxo-4,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate has a molecular weight of 375.42 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-2-oxo-4,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate is sourced from PubChem (CID 10714500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).