ethyl 1-(2-naphthalen-1-ylquinolin-4-yl)-2-oxocyclopentane-1-carboxylate

C27H23NO3 — CID 134867055

IUPACethyl 1-(2-naphthalen-1-ylquinolin-4-yl)-2-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)C1(c2cc(-c3cccc4ccccc34)nc3ccccc23)CCCC1=O
InChIInChI=1S/C27H23NO3/c1-2-31-26(30)27(16-8-15-25(27)29)22-17-24(28-23-14-6-5-12-21(22)23)20-13-7-10-18-9-3-4-11-19(18)20/h3-7,9-14,17H,2,8,15-16H2,1H3
InChIKeyVHJZAVZYQFKZEC-UHFFFAOYSA-N
MW409.49 g/mol
LogP5.61
Rot. Bonds4

About ethyl 1-(2-naphthalen-1-ylquinolin-4-yl)-2-oxocyclopentane-1-carboxylate

ethyl 1-(2-naphthalen-1-ylquinolin-4-yl)-2-oxocyclopentane-1-carboxylate (PubChem CID 134867055) has the molecular formula C27H23NO3 and a molecular weight of 409.49 g/mol. Its IUPAC name is ethyl 1-(2-naphthalen-1-ylquinolin-4-yl)-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-naphthalen-1-ylquinolin-4-yl)-2-oxocyclopentane-1-carboxylate
PubChem CID134867055
Molecular FormulaC27H23NO3
Molecular Weight409.49 g/mol
Exact Mass409.17
IUPAC Nameethyl 1-(2-naphthalen-1-ylquinolin-4-yl)-2-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)C1(c2cc(-c3cccc4ccccc34)nc3ccccc23)CCCC1=O
InChIInChI=1S/C27H23NO3/c1-2-31-26(30)27(16-8-15-25(27)29)22-17-24(28-23-14-6-5-12-21(22)23)20-13-7-10-18-9-3-4-11-19(18)20/h3-7,9-14,17H,2,8,15-16H2,1H3
InChIKeyVHJZAVZYQFKZEC-UHFFFAOYSA-N
XLogP5.61
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.49
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 1-(2-naphthalen-1-ylquinolin-4-yl)-2-oxocyclopentane-1-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 1-(2-methoxyphenyl)-2-oxocyclopentane-1-carboxylate
CID 13040813
1-(2-naphthalen-1-ylquinolin-4-yl)ethanone
CID 140742402
ethyl 1-(3,4-dichlorophenyl)-2-oxocyclohexane-1-carboxylate
CID 58954927
ethyl 1-(3,4-dimethoxyphenyl)-2-oxocyclopentane-1-carboxylate
CID 10085709
ethyl 1-(4-methylphenyl)-2-oxocyclohexane-1-carboxylate
CID 11402717
ethyl (1S)-1-(2-hydroxy-1,3-dioxoinden-2-yl)-2-oxocyclopentane-1-carboxylate
CID 762412
ethyl 1-(2-methylquinolin-4-yl)oxycyclobutane-1-carboxylate
CID 142191912
2-naphthalen-1-ylquinoline-4-carbonyl chloride
CID 91689267
ethyl 2-(4-methylnaphthalen-1-yl)quinoline-4-carboxylate
CID 91689284
[2-oxo-2-(propan-2-ylamino)ethyl] 2-naphthalen-1-ylquinoline-4-carboxylate
CID 2569270
[2-(benzylamino)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate
CID 2335666
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate
CID 23938963

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-naphthalen-1-ylquinolin-4-yl)-2-oxocyclopentane-1-carboxylate?
The IUPAC name of ethyl 1-(2-naphthalen-1-ylquinolin-4-yl)-2-oxocyclopentane-1-carboxylate (CID 134867055) is ethyl 1-(2-naphthalen-1-ylquinolin-4-yl)-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 1-(2-naphthalen-1-ylquinolin-4-yl)-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for ethyl 1-(2-naphthalen-1-ylquinolin-4-yl)-2-oxocyclopentane-1-carboxylate is CCOC(=O)C1(c2cc(-c3cccc4ccccc34)nc3ccccc23)CCCC1=O.
What is the InChIKey of ethyl 1-(2-naphthalen-1-ylquinolin-4-yl)-2-oxocyclopentane-1-carboxylate?
The InChIKey is VHJZAVZYQFKZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO3/c1-2-31-26(30)27(16-8-15-25(27)29)22-17-24(28-23-14-6-5-12-21(22)23)20-13-7-10-18-9-3-4-11-19(18)20/h3-7,9-14,17H,2,8,15-16H2,1H3.
What are the key properties of ethyl 1-(2-naphthalen-1-ylquinolin-4-yl)-2-oxocyclopentane-1-carboxylate?
ethyl 1-(2-naphthalen-1-ylquinolin-4-yl)-2-oxocyclopentane-1-carboxylate has a molecular weight of 409.49 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-naphthalen-1-ylquinolin-4-yl)-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 134867055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).