3-(3,4-dimethoxyphenyl)-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(3,4-dimethoxyphenyl)-7-piperazin-1-ylchromen-2-one;3-imidazo[1,2-a]pyrimidin-2-yl-7-[(3R)-pyrrolidin-3-yl]oxychromen-2-one;7-(4-methylpiperazin-1-yl)-3-thiophen-3-ylchromen-2-one;3-(4-methylthiophen-2-yl)-7-piperazin-1-ylchromen-2-one;7-piperazin-1-yl-3-thiophen-3-ylchromen-2-one

C115H114N14O17S3 — CID 160804521

IUPAC3-(3,4-dimethoxyphenyl)-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(3,4-dimethoxyphenyl)-7-piperazin-1-ylchromen-2-one;3-imidazo[1,2-a]pyrimidin-2-yl-7-[(3R)-pyrrolidin-3-yl]oxychromen-2-one;7-(4-methylpiperazin-1-yl)-3-thiophen-3-ylchromen-2-one;3-(4-methylthiophen-2-yl)-7-piperazin-1-ylchromen-2-one;7-piperazin-1-yl-3-thiophen-3-ylchromen-2-one
SMILESCN1CCN(c2ccc3cc(-c4ccsc4)c(=O)oc3c2)CC1.COc1ccc(-c2cc3ccc(N4CCN(C)CC4)cc3oc2=O)cc1OC.COc1ccc(-c2cc3ccc(N4CCNCC4)cc3oc2=O)cc1OC.Cc1csc(-c2cc3ccc(N4CCNCC4)cc3oc2=O)c1.O=c1oc2cc(N3CCNCC3)ccc2cc1-c1ccsc1.O=c1oc2cc(O[C@@H]3CCNC3)ccc2cc1-c1cn2cccnc2n1
InChIInChI=1S/C22H24N2O4.C21H22N2O4.C19H16N4O3.2C18H18N2O2S.C17H16N2O2S/c1-23-8-10-24(11-9-23)17-6-4-16-12-18(22(25)28-20(16)14-17)15-5-7-19(26-2)21(13-15)27-3;1-25-18-6-4-14(12-20(18)26-2)17-11-15-3-5-16(13-19(15)27-21(17)24)23-9-7-22-8-10-23;24-18-15(16-11-23-7-1-5-21-19(23)22-16)8-12-2-3-13(9-17(12)26-18)25-14-4-6-20-10-14;1-19-5-7-20(8-6-19)15-3-2-13-10-16(14-4-9-23-12-14)18(21)22-17(13)11-15;1-12-8-17(23-11-12)15-9-13-2-3-14(10-16(13)22-18(15)21)20-6-4-19-5-7-20;20-17-15(13-3-8-22-11-13)9-12-1-2-14(10-16(12)21-17)19-6-4-18-5-7-19/h4-7,12-14H,8-11H2,1-3H3;3-6,11-13,22H,7-10H2,1-2H3;1-3,5,7-9,11,14,20H,4,6,10H2;2-4,9-12H,5-8H2,1H3;2-3,8-11,19H,4-7H2,1H3;1-3,8-11,18H,4-7H2/t;;14-;;;/m..1.../s1
InChIKeySDMZEIVBRPCZDP-GXQCACHISA-N
MW2060.46 g/mol
LogP17.80
Rot. Bonds17

About 3-(3,4-dimethoxyphenyl)-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(3,4-dimethoxyphenyl)-7-piperazin-1-ylchromen-2-one;3-imidazo[1,2-a]pyrimidin-2-yl-7-[(3R)-pyrrolidin-3-yl]oxychromen-2-one;7-(4-methylpiperazin-1-yl)-3-thiophen-3-ylchromen-2-one;3-(4-methylthiophen-2-yl)-7-piperazin-1-ylchromen-2-one;7-piperazin-1-yl-3-thiophen-3-ylchromen-2-one

3-(3,4-dimethoxyphenyl)-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(3,4-dimethoxyphenyl)-7-piperazin-1-ylchromen-2-one;3-imidazo[1,2-a]pyrimidin-2-yl-7-[(3R)-pyrrolidin-3-yl]oxychromen-2-one;7-(4-methylpiperazin-1-yl)-3-thiophen-3-ylchromen-2-one;3-(4-methylthiophen-2-yl)-7-piperazin-1-ylchromen-2-one;7-piperazin-1-yl-3-thiophen-3-ylchromen-2-one (PubChem CID 160804521) has the molecular formula C115H114N14O17S3 and a molecular weight of 2060.46 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(3,4-dimethoxyphenyl)-7-piperazin-1-ylchromen-2-one;3-imidazo[1,2-a]pyrimidin-2-yl-7-[(3R)-pyrrolidin-3-yl]oxychromen-2-one;7-(4-methylpiperazin-1-yl)-3-thiophen-3-ylchromen-2-one;3-(4-methylthiophen-2-yl)-7-piperazin-1-ylchromen-2-one;7-piperazin-1-yl-3-thiophen-3-ylchromen-2-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(3,4-dimethoxyphenyl)-7-piperazin-1-ylchromen-2-one;3-imidazo[1,2-a]pyrimidin-2-yl-7-[(3R)-pyrrolidin-3-yl]oxychromen-2-one;7-(4-methylpiperazin-1-yl)-3-thiophen-3-ylchromen-2-one;3-(4-methylthiophen-2-yl)-7-piperazin-1-ylchromen-2-one;7-piperazin-1-yl-3-thiophen-3-ylchromen-2-one
PubChem CID160804521
Molecular FormulaC115H114N14O17S3
Molecular Weight2060.46 g/mol
Exact Mass2058.76
IUPAC Name3-(3,4-dimethoxyphenyl)-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(3,4-dimethoxyphenyl)-7-piperazin-1-ylchromen-2-one;3-imidazo[1,2-a]pyrimidin-2-yl-7-[(3R)-pyrrolidin-3-yl]oxychromen-2-one;7-(4-methylpiperazin-1-yl)-3-thiophen-3-ylchromen-2-one;3-(4-methylthiophen-2-yl)-7-piperazin-1-ylchromen-2-one;7-piperazin-1-yl-3-thiophen-3-ylchromen-2-one
SMILESCN1CCN(c2ccc3cc(-c4ccsc4)c(=O)oc3c2)CC1.COc1ccc(-c2cc3ccc(N4CCN(C)CC4)cc3oc2=O)cc1OC.COc1ccc(-c2cc3ccc(N4CCNCC4)cc3oc2=O)cc1OC.Cc1csc(-c2cc3ccc(N4CCNCC4)cc3oc2=O)c1.O=c1oc2cc(N3CCNCC3)ccc2cc1-c1ccsc1.O=c1oc2cc(O[C@@H]3CCNC3)ccc2cc1-c1cn2cccnc2n1
InChIInChI=1S/C22H24N2O4.C21H22N2O4.C19H16N4O3.2C18H18N2O2S.C17H16N2O2S/c1-23-8-10-24(11-9-23)17-6-4-16-12-18(22(25)28-20(16)14-17)15-5-7-19(26-2)21(13-15)27-3;1-25-18-6-4-14(12-20(18)26-2)17-11-15-3-5-16(13-19(15)27-21(17)24)23-9-7-22-8-10-23;24-18-15(16-11-23-7-1-5-21-19(23)22-16)8-12-2-3-13(9-17(12)26-18)25-14-4-6-20-10-14;1-19-5-7-20(8-6-19)15-3-2-13-10-16(14-4-9-23-12-14)18(21)22-17(13)11-15;1-12-8-17(23-11-12)15-9-13-2-3-14(10-16(13)22-18(15)21)20-6-4-19-5-7-20;20-17-15(13-3-8-22-11-13)9-12-1-2-14(10-16(12)21-17)19-6-4-18-5-7-19/h4-7,12-14H,8-11H2,1-3H3;3-6,11-13,22H,7-10H2,1-2H3;1-3,5,7-9,11,14,20H,4,6,10H2;2-4,9-12H,5-8H2,1H3;2-3,8-11,19H,4-7H2,1H3;1-3,8-11,18H,4-7H2/t;;14-;;;/m..1.../s1
InChIKeySDMZEIVBRPCZDP-GXQCACHISA-N
XLogP17.80
TPSA328.40 Ų
H-Bond Donors4
H-Bond Acceptors34
Rotatable Bonds17
Heavy Atoms149
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002060.46
LogP ≤ 517.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 3-(3,4-dimethoxyphenyl)-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(3,4-dimethoxyphenyl)-7-piperazin-1-ylchromen-2-one;3-imidazo[1,2-a]pyrimidin-2-yl-7-[(3R)-pyrrolidin-3-yl]oxychromen-2-one;7-(4-methylpiperazin-1-yl)-3-thiophen-3-ylchromen-2-one;3-(4-methylthiophen-2-yl)-7-piperazin-1-ylchromen-2-one;7-piperazin-1-yl-3-thiophen-3-ylchromen-2-one with MolForge

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Related Compounds

3-(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]chromen-2-one;3-(3,4-dimethoxyphenyl)-7-[(2S)-2-methylpiperazin-1-yl]chromen-2-one;7-[2-(dimethylamino)ethylamino]-3-(7-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one;7-[(3S)-3,4-dimethylpiperazin-1-yl]-3-(8-fluoro-6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one;3-(7-methylimidazo[1,2-a]pyridin-2-yl)-7-[(1-methylpiperidin-4-yl)amino]chromen-2-one
CID 157838974
5-ethoxy-1-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]pentan-1-one;7-[(3-methoxyphenyl)methyl]-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;7-(5-methyl-2-pyridinyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;7-pyridin-4-yl-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;7-thiophen-2-yl-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
CID 158370952
3-(1,3-benzothiazol-2-yl)-7-[(3R)-1-ethylpyrrolidin-3-yl]oxychromen-2-one;7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-imidazo[1,2-a]pyrimidin-2-ylchromen-2-one;7-[2-(dimethylamino)ethyl-methylamino]-3-imidazo[1,2-a]pyrimidin-2-ylchromen-2-one;3-imidazo[1,2-b]pyridazin-2-yl-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(7-methylimidazo[1,2-a]pyridin-2-yl)-7-piperazin-1-ylchromen-2-one
CID 159122784
7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(3,4-dimethoxyphenyl)-5-fluorochromen-2-one;7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)chromen-2-one;3-(4-methoxyphenyl)-7-[(3R)-3-methylpiperazin-1-yl]chromen-2-one;3-(4-methoxyphenyl)-7-piperazin-1-ylchromen-2-one;7-[(3S)-3-methylpiperazin-1-yl]-3-pyridin-2-ylchromen-2-one;3-(6-methylsulfanyl-2-pyridinyl)-7-piperazin-1-ylchromen-2-one
CID 159273881
N-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[(3,5-dimethoxyphenyl)methyl]-5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;5-[2-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide;5-[2-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-N-(3-methoxyphenyl)thiophene-2-carboxamide
CID 159494451
7-[(Dimethylamino)methyl]-3-imidazo[2,1-b][1,3]thiazol-6-ylchromen-2-one;7-(4-ethylpiperazin-1-yl)-3-pyrazolo[1,5-a]pyridin-2-ylchromen-2-one;3-imidazo[1,2-a]pyrimidin-2-yl-7-piperidin-4-yloxychromen-2-one;7-(4-propan-2-ylpiperazin-1-yl)-3-pyrazolo[1,5-a]pyridin-2-ylchromen-2-one;7-(4-propylpiperazin-1-yl)-3-pyrazolo[1,5-a]pyridin-2-ylchromen-2-one
CID 161295708

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(3,4-dimethoxyphenyl)-7-piperazin-1-ylchromen-2-one;3-imidazo[1,2-a]pyrimidin-2-yl-7-[(3R)-pyrrolidin-3-yl]oxychromen-2-one;7-(4-methylpiperazin-1-yl)-3-thiophen-3-ylchromen-2-one;3-(4-methylthiophen-2-yl)-7-piperazin-1-ylchromen-2-one;7-piperazin-1-yl-3-thiophen-3-ylchromen-2-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(3,4-dimethoxyphenyl)-7-piperazin-1-ylchromen-2-one;3-imidazo[1,2-a]pyrimidin-2-yl-7-[(3R)-pyrrolidin-3-yl]oxychromen-2-one;7-(4-methylpiperazin-1-yl)-3-thiophen-3-ylchromen-2-one;3-(4-methylthiophen-2-yl)-7-piperazin-1-ylchromen-2-one;7-piperazin-1-yl-3-thiophen-3-ylchromen-2-one (CID 160804521) is 3-(3,4-dimethoxyphenyl)-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(3,4-dimethoxyphenyl)-7-piperazin-1-ylchromen-2-one;3-imidazo[1,2-a]pyrimidin-2-yl-7-[(3R)-pyrrolidin-3-yl]oxychromen-2-one;7-(4-methylpiperazin-1-yl)-3-thiophen-3-ylchromen-2-one;3-(4-methylthiophen-2-yl)-7-piperazin-1-ylchromen-2-one;7-piperazin-1-yl-3-thiophen-3-ylchromen-2-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(3,4-dimethoxyphenyl)-7-piperazin-1-ylchromen-2-one;3-imidazo[1,2-a]pyrimidin-2-yl-7-[(3R)-pyrrolidin-3-yl]oxychromen-2-one;7-(4-methylpiperazin-1-yl)-3-thiophen-3-ylchromen-2-one;3-(4-methylthiophen-2-yl)-7-piperazin-1-ylchromen-2-one;7-piperazin-1-yl-3-thiophen-3-ylchromen-2-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(3,4-dimethoxyphenyl)-7-piperazin-1-ylchromen-2-one;3-imidazo[1,2-a]pyrimidin-2-yl-7-[(3R)-pyrrolidin-3-yl]oxychromen-2-one;7-(4-methylpiperazin-1-yl)-3-thiophen-3-ylchromen-2-one;3-(4-methylthiophen-2-yl)-7-piperazin-1-ylchromen-2-one;7-piperazin-1-yl-3-thiophen-3-ylchromen-2-one is CN1CCN(c2ccc3cc(-c4ccsc4)c(=O)oc3c2)CC1.COc1ccc(-c2cc3ccc(N4CCN(C)CC4)cc3oc2=O)cc1OC.COc1ccc(-c2cc3ccc(N4CCNCC4)cc3oc2=O)cc1OC.Cc1csc(-c2cc3ccc(N4CCNCC4)cc3oc2=O)c1.O=c1oc2cc(N3CCNCC3)ccc2cc1-c1ccsc1.O=c1oc2cc(O[C@@H]3CCNC3)ccc2cc1-c1cn2cccnc2n1.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(3,4-dimethoxyphenyl)-7-piperazin-1-ylchromen-2-one;3-imidazo[1,2-a]pyrimidin-2-yl-7-[(3R)-pyrrolidin-3-yl]oxychromen-2-one;7-(4-methylpiperazin-1-yl)-3-thiophen-3-ylchromen-2-one;3-(4-methylthiophen-2-yl)-7-piperazin-1-ylchromen-2-one;7-piperazin-1-yl-3-thiophen-3-ylchromen-2-one?
The InChIKey is SDMZEIVBRPCZDP-GXQCACHISA-N. The full InChI is InChI=1S/C22H24N2O4.C21H22N2O4.C19H16N4O3.2C18H18N2O2S.C17H16N2O2S/c1-23-8-10-24(11-9-23)17-6-4-16-12-18(22(25)28-20(16)14-17)15-5-7-19(26-2)21(13-15)27-3;1-25-18-6-4-14(12-20(18)26-2)17-11-15-3-5-16(13-19(15)27-21(17)24)23-9-7-22-8-10-23;24-18-15(16-11-23-7-1-5-21-19(23)22-16)8-12-2-3-13(9-17(12)26-18)25-14-4-6-20-10-14;1-19-5-7-20(8-6-19)15-3-2-13-10-16(14-4-9-23-12-14)18(21)22-17(13)11-15;1-12-8-17(23-11-12)15-9-13-2-3-14(10-16(13)22-18(15)21)20-6-4-19-5-7-20;20-17-15(13-3-8-22-11-13)9-12-1-2-14(10-16(12)21-17)19-6-4-18-5-7-19/h4-7,12-14H,8-11H2,1-3H3;3-6,11-13,22H,7-10H2,1-2H3;1-3,5,7-9,11,14,20H,4,6,10H2;2-4,9-12H,5-8H2,1H3;2-3,8-11,19H,4-7H2,1H3;1-3,8-11,18H,4-7H2/t;;14-;;;/m..1.../s1.
What are the key properties of 3-(3,4-dimethoxyphenyl)-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(3,4-dimethoxyphenyl)-7-piperazin-1-ylchromen-2-one;3-imidazo[1,2-a]pyrimidin-2-yl-7-[(3R)-pyrrolidin-3-yl]oxychromen-2-one;7-(4-methylpiperazin-1-yl)-3-thiophen-3-ylchromen-2-one;3-(4-methylthiophen-2-yl)-7-piperazin-1-ylchromen-2-one;7-piperazin-1-yl-3-thiophen-3-ylchromen-2-one?
3-(3,4-dimethoxyphenyl)-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(3,4-dimethoxyphenyl)-7-piperazin-1-ylchromen-2-one;3-imidazo[1,2-a]pyrimidin-2-yl-7-[(3R)-pyrrolidin-3-yl]oxychromen-2-one;7-(4-methylpiperazin-1-yl)-3-thiophen-3-ylchromen-2-one;3-(4-methylthiophen-2-yl)-7-piperazin-1-ylchromen-2-one;7-piperazin-1-yl-3-thiophen-3-ylchromen-2-one has a molecular weight of 2060.46 g/mol, XLogP of 17.80, 17 rotatable bonds, 4 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(3,4-dimethoxyphenyl)-7-piperazin-1-ylchromen-2-one;3-imidazo[1,2-a]pyrimidin-2-yl-7-[(3R)-pyrrolidin-3-yl]oxychromen-2-one;7-(4-methylpiperazin-1-yl)-3-thiophen-3-ylchromen-2-one;3-(4-methylthiophen-2-yl)-7-piperazin-1-ylchromen-2-one;7-piperazin-1-yl-3-thiophen-3-ylchromen-2-one is sourced from PubChem (CID 160804521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).