diethyl propanedioate;bis(ethyl 4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,7-naphthyridine-3-carboxylate);ethyl 4-chloro-2-oxo-1H-1,7-naphthyridine-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,7-naphthyridine-3-carboxylate;3-[(4-methoxyphenyl)methylamino]pyridine-4-carboxylic acid;1-[(4-methoxyphenyl)methyl]pyrido[3,4-d][1,3]oxazine-2,4-dione;piperazin-1-yl(thiophen-2-yl)methanone;trichloromethyl carbonochloridate

C116H113Cl7N16O29S2 — CID 159272006

IUPACdiethyl propanedioate;bis(ethyl 4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,7-naphthyridine-3-carboxylate);ethyl 4-chloro-2-oxo-1H-1,7-naphthyridine-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,7-naphthyridine-3-carboxylate;3-[(4-methoxyphenyl)methylamino]pyridine-4-carboxylic acid;1-[(4-methoxyphenyl)methyl]pyrido[3,4-d][1,3]oxazine-2,4-dione;piperazin-1-yl(thiophen-2-yl)methanone;trichloromethyl carbonochloridate
SMILESCCOC(=O)CC(=O)OCC.CCOC(=O)c1c(Cl)c2ccncc2[nH]c1=O.CCOC(=O)c1c(Cl)c2ccncc2n(Cc2ccc(OC)cc2)c1=O.CCOC(=O)c1c(Cl)c2ccncc2n(Cc2ccc(OC)cc2)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2ccncc2[nH]c1=O.COc1ccc(CNc2cnccc2C(=O)O)cc1.COc1ccc(Cn2c(=O)oc(=O)c3ccncc32)cc1.O=C(Cl)OC(Cl)(Cl)Cl.O=C(c1cccs1)N1CCNCC1
InChIInChI=1S/C20H20N4O4S.2C19H17ClN2O4.C15H12N2O4.C14H14N2O3.C11H9ClN2O3.C9H12N2OS.C7H12O4.C2Cl4O2/c1-2-28-20(27)16-17(13-5-6-21-12-14(13)22-18(16)25)23-7-9-24(10-8-23)19(26)15-4-3-11-29-15;2*1-3-26-19(24)16-17(20)14-8-9-21-10-15(14)22(18(16)23)11-12-4-6-13(25-2)7-5-12;1-20-11-4-2-10(3-5-11)9-17-13-8-16-7-6-12(13)14(18)21-15(17)19;1-19-11-4-2-10(3-5-11)8-16-13-9-15-7-6-12(13)14(17)18;1-2-17-11(16)8-9(12)6-3-4-13-5-7(6)14-10(8)15;12-9(8-2-1-7-13-8)11-5-3-10-4-6-11;1-3-10-6(8)5-7(9)11-4-2;3-1(7)8-2(4,5)6/h3-6,11-12H,2,7-10H2,1H3,(H,22,25);2*4-10H,3,11H2,1-2H3;2-8H,9H2,1H3;2-7,9,16H,8H2,1H3,(H,17,18);3-5H,2H2,1H3,(H,14,15);1-2,7,10H,3-6H2;3-5H2,1-2H3;
InChIKeyKXVHLXXGTMKLNB-UHFFFAOYSA-N
MW2507.57 g/mol
LogP18.24
Rot. Bonds29

About diethyl propanedioate;bis(ethyl 4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,7-naphthyridine-3-carboxylate);ethyl 4-chloro-2-oxo-1H-1,7-naphthyridine-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,7-naphthyridine-3-carboxylate;3-[(4-methoxyphenyl)methylamino]pyridine-4-carboxylic acid;1-[(4-methoxyphenyl)methyl]pyrido[3,4-d][1,3]oxazine-2,4-dione;piperazin-1-yl(thiophen-2-yl)methanone;trichloromethyl carbonochloridate

diethyl propanedioate;bis(ethyl 4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,7-naphthyridine-3-carboxylate);ethyl 4-chloro-2-oxo-1H-1,7-naphthyridine-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,7-naphthyridine-3-carboxylate;3-[(4-methoxyphenyl)methylamino]pyridine-4-carboxylic acid;1-[(4-methoxyphenyl)methyl]pyrido[3,4-d][1,3]oxazine-2,4-dione;piperazin-1-yl(thiophen-2-yl)methanone;trichloromethyl carbonochloridate (PubChem CID 159272006) has the molecular formula C116H113Cl7N16O29S2 and a molecular weight of 2507.57 g/mol. Its IUPAC name is diethyl propanedioate;bis(ethyl 4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,7-naphthyridine-3-carboxylate);ethyl 4-chloro-2-oxo-1H-1,7-naphthyridine-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,7-naphthyridine-3-carboxylate;3-[(4-methoxyphenyl)methylamino]pyridine-4-carboxylic acid;1-[(4-methoxyphenyl)methyl]pyrido[3,4-d][1,3]oxazine-2,4-dione;piperazin-1-yl(thiophen-2-yl)methanone;trichloromethyl carbonochloridate.

Molecular Properties

Compound Namediethyl propanedioate;bis(ethyl 4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,7-naphthyridine-3-carboxylate);ethyl 4-chloro-2-oxo-1H-1,7-naphthyridine-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,7-naphthyridine-3-carboxylate;3-[(4-methoxyphenyl)methylamino]pyridine-4-carboxylic acid;1-[(4-methoxyphenyl)methyl]pyrido[3,4-d][1,3]oxazine-2,4-dione;piperazin-1-yl(thiophen-2-yl)methanone;trichloromethyl carbonochloridate
PubChem CID159272006
Molecular FormulaC116H113Cl7N16O29S2
Molecular Weight2507.57 g/mol
Exact Mass2502.51
IUPAC Namediethyl propanedioate;bis(ethyl 4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,7-naphthyridine-3-carboxylate);ethyl 4-chloro-2-oxo-1H-1,7-naphthyridine-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,7-naphthyridine-3-carboxylate;3-[(4-methoxyphenyl)methylamino]pyridine-4-carboxylic acid;1-[(4-methoxyphenyl)methyl]pyrido[3,4-d][1,3]oxazine-2,4-dione;piperazin-1-yl(thiophen-2-yl)methanone;trichloromethyl carbonochloridate
SMILESCCOC(=O)CC(=O)OCC.CCOC(=O)c1c(Cl)c2ccncc2[nH]c1=O.CCOC(=O)c1c(Cl)c2ccncc2n(Cc2ccc(OC)cc2)c1=O.CCOC(=O)c1c(Cl)c2ccncc2n(Cc2ccc(OC)cc2)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2ccncc2[nH]c1=O.COc1ccc(CNc2cnccc2C(=O)O)cc1.COc1ccc(Cn2c(=O)oc(=O)c3ccncc32)cc1.O=C(Cl)OC(Cl)(Cl)Cl.O=C(c1cccs1)N1CCNCC1
InChIInChI=1S/C20H20N4O4S.2C19H17ClN2O4.C15H12N2O4.C14H14N2O3.C11H9ClN2O3.C9H12N2OS.C7H12O4.C2Cl4O2/c1-2-28-20(27)16-17(13-5-6-21-12-14(13)22-18(16)25)23-7-9-24(10-8-23)19(26)15-4-3-11-29-15;2*1-3-26-19(24)16-17(20)14-8-9-21-10-15(14)22(18(16)23)11-12-4-6-13(25-2)7-5-12;1-20-11-4-2-10(3-5-11)9-17-13-8-16-7-6-12(13)14(18)21-15(17)19;1-19-11-4-2-10(3-5-11)8-16-13-9-15-7-6-12(13)14(17)18;1-2-17-11(16)8-9(12)6-3-4-13-5-7(6)14-10(8)15;12-9(8-2-1-7-13-8)11-5-3-10-4-6-11;1-3-10-6(8)5-7(9)11-4-2;3-1(7)8-2(4,5)6/h3-6,11-12H,2,7-10H2,1H3,(H,22,25);2*4-10H,3,11H2,1-2H3;2-8H,9H2,1H3;2-7,9,16H,8H2,1H3,(H,17,18);3-5H,2H2,1H3,(H,14,15);1-2,7,10H,3-6H2;3-5H2,1-2H3;
InChIKeyKXVHLXXGTMKLNB-UHFFFAOYSA-N
XLogP18.24
TPSA565.51 Ų
H-Bond Donors5
H-Bond Acceptors42
Rotatable Bonds29
Heavy Atoms170
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002507.57
LogP ≤ 518.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

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

Analyze diethyl propanedioate;bis(ethyl 4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,7-naphthyridine-3-carboxylate);ethyl 4-chloro-2-oxo-1H-1,7-naphthyridine-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,7-naphthyridine-3-carboxylate;3-[(4-methoxyphenyl)methylamino]pyridine-4-carboxylic acid;1-[(4-methoxyphenyl)methyl]pyrido[3,4-d][1,3]oxazine-2,4-dione;piperazin-1-yl(thiophen-2-yl)methanone;trichloromethyl carbonochloridate with MolForge

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Related Compounds

4-chloropyridine;bis(4-chloropyridine-3-carboxylic acid);diethyl propanedioate;ethyl 4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,6-naphthyridine-3-carboxylate;ethyl 4-chloro-2-oxo-1H-1,6-naphthyridine-3-carboxylate;(4-methoxyphenyl)methanamine;4-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylic acid;1-[(4-methoxyphenyl)methyl]pyrido[4,3-d][1,3]oxazine-2,4-dione;pyridine-3-carboxylic acid;1H-pyrido[4,3-d][1,3]oxazine-2,4-dione;trichloromethyl carbonochloridate
CID 159094198
diethyl propanedioate;bis(ethyl 4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,5-naphthyridine-3-carboxylate);ethyl 4-chloro-2-oxo-1H-1,5-naphthyridine-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,5-naphthyridine-3-carboxylate;3-[(4-methoxyphenyl)methylamino]pyridine-2-carboxylic acid;1-[(4-methoxyphenyl)methyl]pyrido[3,2-d][1,3]oxazine-2,4-dione;piperazin-1-yl(thiophen-2-yl)methanone;trichloromethyl carbonochloridate
CID 159283815
bis(ethyl 4-chloro-2-oxo-1H-1,8-naphthyridine-3-carboxylate);ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,8-naphthyridine-3-carboxylate;piperazin-1-yl(thiophen-2-yl)methanone
CID 159806533
tert-butyl N-pyridin-4-ylcarbamate;bis(ethyl 4-chloro-2-oxo-1H-1,6-naphthyridine-3-carboxylate);4-(methylamino)pyridine-3-carboxylic acid;4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylic acid;piperazin-1-yl(thiophen-2-yl)methanone;pyridin-4-amine;1H-pyrido[4,3-d][1,3]oxazine-2,4-dione;trichloromethyl carbonochloridate
CID 161668238

Frequently Asked Questions

What is the IUPAC name of diethyl propanedioate;bis(ethyl 4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,7-naphthyridine-3-carboxylate);ethyl 4-chloro-2-oxo-1H-1,7-naphthyridine-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,7-naphthyridine-3-carboxylate;3-[(4-methoxyphenyl)methylamino]pyridine-4-carboxylic acid;1-[(4-methoxyphenyl)methyl]pyrido[3,4-d][1,3]oxazine-2,4-dione;piperazin-1-yl(thiophen-2-yl)methanone;trichloromethyl carbonochloridate?
The IUPAC name of diethyl propanedioate;bis(ethyl 4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,7-naphthyridine-3-carboxylate);ethyl 4-chloro-2-oxo-1H-1,7-naphthyridine-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,7-naphthyridine-3-carboxylate;3-[(4-methoxyphenyl)methylamino]pyridine-4-carboxylic acid;1-[(4-methoxyphenyl)methyl]pyrido[3,4-d][1,3]oxazine-2,4-dione;piperazin-1-yl(thiophen-2-yl)methanone;trichloromethyl carbonochloridate (CID 159272006) is diethyl propanedioate;bis(ethyl 4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,7-naphthyridine-3-carboxylate);ethyl 4-chloro-2-oxo-1H-1,7-naphthyridine-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,7-naphthyridine-3-carboxylate;3-[(4-methoxyphenyl)methylamino]pyridine-4-carboxylic acid;1-[(4-methoxyphenyl)methyl]pyrido[3,4-d][1,3]oxazine-2,4-dione;piperazin-1-yl(thiophen-2-yl)methanone;trichloromethyl carbonochloridate.
What is the SMILES notation for diethyl propanedioate;bis(ethyl 4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,7-naphthyridine-3-carboxylate);ethyl 4-chloro-2-oxo-1H-1,7-naphthyridine-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,7-naphthyridine-3-carboxylate;3-[(4-methoxyphenyl)methylamino]pyridine-4-carboxylic acid;1-[(4-methoxyphenyl)methyl]pyrido[3,4-d][1,3]oxazine-2,4-dione;piperazin-1-yl(thiophen-2-yl)methanone;trichloromethyl carbonochloridate?
The canonical SMILES for diethyl propanedioate;bis(ethyl 4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,7-naphthyridine-3-carboxylate);ethyl 4-chloro-2-oxo-1H-1,7-naphthyridine-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,7-naphthyridine-3-carboxylate;3-[(4-methoxyphenyl)methylamino]pyridine-4-carboxylic acid;1-[(4-methoxyphenyl)methyl]pyrido[3,4-d][1,3]oxazine-2,4-dione;piperazin-1-yl(thiophen-2-yl)methanone;trichloromethyl carbonochloridate is CCOC(=O)CC(=O)OCC.CCOC(=O)c1c(Cl)c2ccncc2[nH]c1=O.CCOC(=O)c1c(Cl)c2ccncc2n(Cc2ccc(OC)cc2)c1=O.CCOC(=O)c1c(Cl)c2ccncc2n(Cc2ccc(OC)cc2)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2ccncc2[nH]c1=O.COc1ccc(CNc2cnccc2C(=O)O)cc1.COc1ccc(Cn2c(=O)oc(=O)c3ccncc32)cc1.O=C(Cl)OC(Cl)(Cl)Cl.O=C(c1cccs1)N1CCNCC1.
What is the InChIKey of diethyl propanedioate;bis(ethyl 4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,7-naphthyridine-3-carboxylate);ethyl 4-chloro-2-oxo-1H-1,7-naphthyridine-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,7-naphthyridine-3-carboxylate;3-[(4-methoxyphenyl)methylamino]pyridine-4-carboxylic acid;1-[(4-methoxyphenyl)methyl]pyrido[3,4-d][1,3]oxazine-2,4-dione;piperazin-1-yl(thiophen-2-yl)methanone;trichloromethyl carbonochloridate?
The InChIKey is KXVHLXXGTMKLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S.2C19H17ClN2O4.C15H12N2O4.C14H14N2O3.C11H9ClN2O3.C9H12N2OS.C7H12O4.C2Cl4O2/c1-2-28-20(27)16-17(13-5-6-21-12-14(13)22-18(16)25)23-7-9-24(10-8-23)19(26)15-4-3-11-29-15;2*1-3-26-19(24)16-17(20)14-8-9-21-10-15(14)22(18(16)23)11-12-4-6-13(25-2)7-5-12;1-20-11-4-2-10(3-5-11)9-17-13-8-16-7-6-12(13)14(18)21-15(17)19;1-19-11-4-2-10(3-5-11)8-16-13-9-15-7-6-12(13)14(17)18;1-2-17-11(16)8-9(12)6-3-4-13-5-7(6)14-10(8)15;12-9(8-2-1-7-13-8)11-5-3-10-4-6-11;1-3-10-6(8)5-7(9)11-4-2;3-1(7)8-2(4,5)6/h3-6,11-12H,2,7-10H2,1H3,(H,22,25);2*4-10H,3,11H2,1-2H3;2-8H,9H2,1H3;2-7,9,16H,8H2,1H3,(H,17,18);3-5H,2H2,1H3,(H,14,15);1-2,7,10H,3-6H2;3-5H2,1-2H3;.
What are the key properties of diethyl propanedioate;bis(ethyl 4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,7-naphthyridine-3-carboxylate);ethyl 4-chloro-2-oxo-1H-1,7-naphthyridine-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,7-naphthyridine-3-carboxylate;3-[(4-methoxyphenyl)methylamino]pyridine-4-carboxylic acid;1-[(4-methoxyphenyl)methyl]pyrido[3,4-d][1,3]oxazine-2,4-dione;piperazin-1-yl(thiophen-2-yl)methanone;trichloromethyl carbonochloridate?
diethyl propanedioate;bis(ethyl 4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,7-naphthyridine-3-carboxylate);ethyl 4-chloro-2-oxo-1H-1,7-naphthyridine-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,7-naphthyridine-3-carboxylate;3-[(4-methoxyphenyl)methylamino]pyridine-4-carboxylic acid;1-[(4-methoxyphenyl)methyl]pyrido[3,4-d][1,3]oxazine-2,4-dione;piperazin-1-yl(thiophen-2-yl)methanone;trichloromethyl carbonochloridate has a molecular weight of 2507.57 g/mol, XLogP of 18.24, 29 rotatable bonds, 5 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl propanedioate;bis(ethyl 4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,7-naphthyridine-3-carboxylate);ethyl 4-chloro-2-oxo-1H-1,7-naphthyridine-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,7-naphthyridine-3-carboxylate;3-[(4-methoxyphenyl)methylamino]pyridine-4-carboxylic acid;1-[(4-methoxyphenyl)methyl]pyrido[3,4-d][1,3]oxazine-2,4-dione;piperazin-1-yl(thiophen-2-yl)methanone;trichloromethyl carbonochloridate is sourced from PubChem (CID 159272006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).