diethyl propanedioate;ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxylate;1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione

C41H42N4O13 — CID 161028471

IUPACdiethyl propanedioate;ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxylate;1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione
SMILESCCOC(=O)CC(=O)OCC.CCOC(=O)c1c(O)c2cccnc2n(Cc2ccc(OC)cc2)c1=O.COc1ccc(Cn2c(=O)oc(=O)c3cccnc32)cc1
InChIInChI=1S/C19H18N2O5.C15H12N2O4.C7H12O4/c1-3-26-19(24)15-16(22)14-5-4-10-20-17(14)21(18(15)23)11-12-6-8-13(25-2)9-7-12;1-20-11-6-4-10(5-7-11)9-17-13-12(3-2-8-16-13)14(18)21-15(17)19;1-3-10-6(8)5-7(9)11-4-2/h4-10,22H,3,11H2,1-2H3;2-8H,9H2,1H3;3-5H2,1-2H3
InChIKeyTZHKVRQNOOIVEG-UHFFFAOYSA-N
MW798.80 g/mol
LogP4.24
Rot. Bonds12

About diethyl propanedioate;ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxylate;1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione

diethyl propanedioate;ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxylate;1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione (PubChem CID 161028471) has the molecular formula C41H42N4O13 and a molecular weight of 798.80 g/mol. Its IUPAC name is diethyl propanedioate;ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxylate;1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione.

Molecular Properties

Compound Namediethyl propanedioate;ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxylate;1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione
PubChem CID161028471
Molecular FormulaC41H42N4O13
Molecular Weight798.80 g/mol
Exact Mass798.27
IUPAC Namediethyl propanedioate;ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxylate;1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione
SMILESCCOC(=O)CC(=O)OCC.CCOC(=O)c1c(O)c2cccnc2n(Cc2ccc(OC)cc2)c1=O.COc1ccc(Cn2c(=O)oc(=O)c3cccnc32)cc1
InChIInChI=1S/C19H18N2O5.C15H12N2O4.C7H12O4/c1-3-26-19(24)15-16(22)14-5-4-10-20-17(14)21(18(15)23)11-12-6-8-13(25-2)9-7-12;1-20-11-6-4-10(5-7-11)9-17-13-12(3-2-8-16-13)14(18)21-15(17)19;1-3-10-6(8)5-7(9)11-4-2/h4-10,22H,3,11H2,1-2H3;2-8H,9H2,1H3;3-5H2,1-2H3
InChIKeyTZHKVRQNOOIVEG-UHFFFAOYSA-N
XLogP4.24
TPSA217.58 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.80
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze diethyl propanedioate;ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxylate;1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione 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

3-(4-methoxybenzyl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-4(3H)-one
CID 3239664
1-[(3-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione
CID 16010772
1-[(3-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione
CID 16010791
Methyl 2-[1-[(3-methoxyphenyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate
CID 5309646
ethyl 2-{3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidin-1-yl}acetate
CID 20879748
2-(4-phenylmethoxyphenyl)-2,3-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one
CID 122182443
2-{4-[(4-Methoxyphenyl)methyl]piperazin-1-yl}pyridine-3-carboxylic acid hydrochloride
CID 47002327
3-[(4-methoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione
CID 20879749
2-[(3R,4S)-1-(4-methoxybenzoyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid
CID 28960049
1-[(2-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione
CID 20879746
1-[(4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione
CID 20879752
2-{4-[(4-Methoxyphenyl)methyl]piperazin-1-yl}pyridine-3-carboxylic acid
CID 18536281

Frequently Asked Questions

What is the IUPAC name of diethyl propanedioate;ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxylate;1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione?
The IUPAC name of diethyl propanedioate;ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxylate;1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione (CID 161028471) is diethyl propanedioate;ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxylate;1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione.
What is the SMILES notation for diethyl propanedioate;ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxylate;1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione?
The canonical SMILES for diethyl propanedioate;ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxylate;1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione is CCOC(=O)CC(=O)OCC.CCOC(=O)c1c(O)c2cccnc2n(Cc2ccc(OC)cc2)c1=O.COc1ccc(Cn2c(=O)oc(=O)c3cccnc32)cc1.
What is the InChIKey of diethyl propanedioate;ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxylate;1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione?
The InChIKey is TZHKVRQNOOIVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5.C15H12N2O4.C7H12O4/c1-3-26-19(24)15-16(22)14-5-4-10-20-17(14)21(18(15)23)11-12-6-8-13(25-2)9-7-12;1-20-11-6-4-10(5-7-11)9-17-13-12(3-2-8-16-13)14(18)21-15(17)19;1-3-10-6(8)5-7(9)11-4-2/h4-10,22H,3,11H2,1-2H3;2-8H,9H2,1H3;3-5H2,1-2H3.
What are the key properties of diethyl propanedioate;ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxylate;1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione?
diethyl propanedioate;ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxylate;1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione has a molecular weight of 798.80 g/mol, XLogP of 4.24, 12 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl propanedioate;ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxylate;1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione is sourced from PubChem (CID 161028471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).