4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chlorochromen-2-one;N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-fluoro-4-oxochromene-2-carboxamide;N-[(6R)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide;N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide;N-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide

C126H138ClF5N16O13 — CID 158602015

About 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chlorochromen-2-one;N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-fluoro-4-oxochromene-2-carboxamide;N-[(6R)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide;N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide;N-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide

4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chlorochromen-2-one;N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-fluoro-4-oxochromene-2-carboxamide;N-[(6R)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide;N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide;N-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide (PubChem CID 158602015) has the molecular formula C126H138ClF5N16O13 and a molecular weight of 2215.03 g/mol. Its IUPAC name is 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chlorochromen-2-one;N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-fluoro-4-oxochromene-2-carboxamide;N-[(6R)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide;N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide;N-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide.

Molecular Properties

• Compound Name: 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chlorochromen-2-one;N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-fluoro-4-oxochromene-2-carboxamide;N-[(6R)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide;N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide;N-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide
• PubChem CID: 158602015
• Molecular Formula: C126H138ClF5N16O13
• Molecular Weight: 2215.03 g/mol
• Exact Mass: 2213.02
• IUPAC Name: 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chlorochromen-2-one;N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-fluoro-4-oxochromene-2-carboxamide;N-[(6R)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide;N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide;N-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide
• SMILES: CN(C)C[C@@H]1CCc2cc(NC(=O)c3ccc(-c4ccc(F)cc4)cc3)ccc2C1.CN(C)c1nc(NC2CCC(NC(=O)c3ccc(F)c(F)c3)CC2)nc2ccccc12.COc1ccc(CCNC(=O)c2ccc(N/C(=N\C3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)N3CCN[C@@H](C)C3)cc2)c(F)c1.O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2ccc(F)cc2o1.O=c1cc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc2o1
• InChI: InChI=1S/C32H44FN5O2.C26H27FN2O.C23H25F2N5O.C23H21FN2O5.C22H21ClN2O4/c1-20-19-38(15-14-34-20)31(37-29-17-24-16-27(21(29)2)32(24,3)4)36-25-9-6-23(7-10-25)30(39)35-13-12-22-8-11-26(40-5)18-28(22)33;1-29(2)17-18-3-4-23-16-25(14-11-22(23)15-18)28-26(30)21-7-5-19(6-8-21)20-9-12-24(27)13-10-20;1-30(2)21-17-5-3-4-6-20(17)28-23(29-21)27-16-10-8-15(9-11-16)26-22(31)14-7-12-18(24)19(25)13-14;24-15-2-3-17-18(27)11-22(31-20(17)10-15)23(28)25-16-5-7-26(8-6-16)12-14-1-4-19-21(9-14)30-13-29-19;23-15-2-4-19-17(10-15)18(11-22(26)29-19)24-16-5-7-25(8-6-16)12-14-1-3-20-21(9-14)28-13-27-20/h6-11,18,20-21,24,27,29,34H,12-17,19H2,1-5H3,(H,35,39)(H,36,37);5-14,16,18H,3-4,15,17H2,1-2H3,(H,28,30);3-7,12-13,15-16H,8-11H2,1-2H3,(H,26,31)(H,27,28,29);1-4,9-11,16H,5-8,12-13H2,(H,25,28);1-4,9-11,16,24H,5-8,12-13H2/t20-,21-,24+,27-,29?;18-;;;/m01.../s1
• InChIKey: HVTDGWKCYLTXPA-CLFIQINRSA-N
• XLogP: 21.78
• TPSA: 325.43 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 25
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2215.03
LogP ≤ 5	21.78
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chlorochromen-2-one;N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-fluoro-4-oxochromene-2-carboxamide;N-[(6R)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide;N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide;N-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide?

The IUPAC name of 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chlorochromen-2-one;N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-fluoro-4-oxochromene-2-carboxamide;N-[(6R)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide;N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide;N-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide (CID 158602015) is 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chlorochromen-2-one;N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-fluoro-4-oxochromene-2-carboxamide;N-[(6R)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide;N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide;N-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide.

What is the SMILES notation for 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chlorochromen-2-one;N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-fluoro-4-oxochromene-2-carboxamide;N-[(6R)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide;N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide;N-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide?

The canonical SMILES for 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chlorochromen-2-one;N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-fluoro-4-oxochromene-2-carboxamide;N-[(6R)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide;N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide;N-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide is CN(C)C[C@@H]1CCc2cc(NC(=O)c3ccc(-c4ccc(F)cc4)cc3)ccc2C1.CN(C)c1nc(NC2CCC(NC(=O)c3ccc(F)c(F)c3)CC2)nc2ccccc12.COc1ccc(CCNC(=O)c2ccc(N/C(=N\C3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)N3CCN[C@@H](C)C3)cc2)c(F)c1.O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2ccc(F)cc2o1.O=c1cc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc2o1.

What is the InChIKey of 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chlorochromen-2-one;N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-fluoro-4-oxochromene-2-carboxamide;N-[(6R)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide;N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide;N-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide?

The InChIKey is HVTDGWKCYLTXPA-CLFIQINRSA-N. The full InChI is InChI=1S/C32H44FN5O2.C26H27FN2O.C23H25F2N5O.C23H21FN2O5.C22H21ClN2O4/c1-20-19-38(15-14-34-20)31(37-29-17-24-16-27(21(29)2)32(24,3)4)36-25-9-6-23(7-10-25)30(39)35-13-12-22-8-11-26(40-5)18-28(22)33;1-29(2)17-18-3-4-23-16-25(14-11-22(23)15-18)28-26(30)21-7-5-19(6-8-21)20-9-12-24(27)13-10-20;1-30(2)21-17-5-3-4-6-20(17)28-23(29-21)27-16-10-8-15(9-11-16)26-22(31)14-7-12-18(24)19(25)13-14;24-15-2-3-17-18(27)11-22(31-20(17)10-15)23(28)25-16-5-7-26(8-6-16)12-14-1-4-19-21(9-14)30-13-29-19;23-15-2-4-19-17(10-15)18(11-22(26)29-19)24-16-5-7-25(8-6-16)12-14-1-3-20-21(9-14)28-13-27-20/h6-11,18,20-21,24,27,29,34H,12-17,19H2,1-5H3,(H,35,39)(H,36,37);5-14,16,18H,3-4,15,17H2,1-2H3,(H,28,30);3-7,12-13,15-16H,8-11H2,1-2H3,(H,26,31)(H,27,28,29);1-4,9-11,16H,5-8,12-13H2,(H,25,28);1-4,9-11,16,24H,5-8,12-13H2/t20-,21-,24+,27-,29?;18-;;;/m01.../s1.

What are the key properties of 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chlorochromen-2-one;N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-fluoro-4-oxochromene-2-carboxamide;N-[(6R)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide;N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide;N-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide?

4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chlorochromen-2-one;N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-fluoro-4-oxochromene-2-carboxamide;N-[(6R)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide;N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide;N-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide has a molecular weight of 2215.03 g/mol, XLogP of 21.78, 25 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chlorochromen-2-one;N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-fluoro-4-oxochromene-2-carboxamide;N-[(6R)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide;N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide;N-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide is sourced from PubChem (CID 158602015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).