(E)-N-benzyl-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide;3-[benzyl(propan-2-yl)amino]-1-naphthalen-2-ylpropan-1-one;N-(cyanomethyl)-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzamide;N-[5-[4-[(6-cyano-3-pyridinyl)methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]cyclopentanecarboxamide;(16E)-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;hydrochloride

C162H165ClN28O16S — CID 157408045

About (E)-N-benzyl-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide;3-[benzyl(propan-2-yl)amino]-1-naphthalen-2-ylpropan-1-one;N-(cyanomethyl)-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzamide;N-[5-[4-[(6-cyano-3-pyridinyl)methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]cyclopentanecarboxamide;(16E)-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;hydrochloride

(E)-N-benzyl-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide;3-[benzyl(propan-2-yl)amino]-1-naphthalen-2-ylpropan-1-one;N-(cyanomethyl)-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzamide;N-[5-[4-[(6-cyano-3-pyridinyl)methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]cyclopentanecarboxamide;(16E)-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;hydrochloride (PubChem CID 157408045) has the molecular formula C162H165ClN28O16S and a molecular weight of 2827.80 g/mol. Its IUPAC name is (E)-N-benzyl-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide;3-[benzyl(propan-2-yl)amino]-1-naphthalen-2-ylpropan-1-one;N-(cyanomethyl)-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzamide;N-[5-[4-[(6-cyano-3-pyridinyl)methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]cyclopentanecarboxamide;(16E)-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;hydrochloride.

Molecular Properties

• Compound Name: (E)-N-benzyl-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide;3-[benzyl(propan-2-yl)amino]-1-naphthalen-2-ylpropan-1-one;N-(cyanomethyl)-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzamide;N-[5-[4-[(6-cyano-3-pyridinyl)methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]cyclopentanecarboxamide;(16E)-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;hydrochloride
• PubChem CID: 157408045
• Molecular Formula: C162H165ClN28O16S
• Molecular Weight: 2827.80 g/mol
• Exact Mass: 2825.24
• IUPAC Name: (E)-N-benzyl-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide;3-[benzyl(propan-2-yl)amino]-1-naphthalen-2-ylpropan-1-one;N-(cyanomethyl)-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzamide;N-[5-[4-[(6-cyano-3-pyridinyl)methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]cyclopentanecarboxamide;(16E)-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;hydrochloride
• SMILES: C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1.CC(C)N(CCC(=O)c1ccc2ccccc2c1)Cc1ccccc1.Cl.N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCc1ccccc1.N#CCNC(=O)c1ccc(-c2ccnc(Cc3ccc(N4CCOCC4)cc3)n2)cc1.N#Cc1ccc(COc2ccc(-c3cccc4nc(NC(=O)C5CC5)nn34)cc2)cn1.O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1)C1CCCC1.O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1
• InChI: InChI=1S/C28H32N4O3.C26H29N5O2.C24H23N5O2.C23H18N6O2.C23H25NO.C21H23N5O3S.C17H14N2O3.ClH/c1-2-13-32(12-1)14-17-35-27-9-8-25-19-24(27)21-34-16-4-3-15-33-20-22-6-5-7-23(18-22)26-10-11-29-28(30-25)31-26;32-25(20-3-1-2-4-20)28-21-7-5-19(6-8-21)24-13-14-27-26(30-24)29-22-9-11-23(12-10-22)31-15-17-33-18-16-31;25-10-12-27-24(30)20-5-3-19(4-6-20)22-9-11-26-23(28-22)17-18-1-7-21(8-2-18)29-13-15-31-16-14-29;24-12-18-9-4-15(13-25-18)14-31-19-10-7-16(8-11-19)20-2-1-3-21-26-23(28-29(20)21)27-22(30)17-5-6-17;1-18(2)24(17-19-8-4-3-5-9-19)15-14-23(25)22-13-12-20-10-6-7-11-21(20)16-22;27-20(17-8-9-17)23-21-22-19-3-1-2-18(26(19)24-21)16-6-4-15(5-7-16)14-25-10-12-30(28,29)13-11-25;18-10-14(8-13-6-7-15(20)16(21)9-13)17(22)19-11-12-4-2-1-3-5-12;/h3-11,18-19H,1-2,12-17,20-21H2,(H,29,30,31);5-14,20H,1-4,15-18H2,(H,28,32)(H,27,29,30);1-9,11H,12-17H2,(H,27,30);1-4,7-11,13,17H,5-6,14H2,(H,27,28,30);3-13,16,18H,14-15,17H2,1-2H3;1-7,17H,8-14H2,(H,23,24,27);1-9,20-21H,11H2,(H,19,22);1H/b4-3+;;;;;;14-8+
• InChIKey: ZXFNXWXAXOJFOM-FDBPOGCMSA-N
• XLogP: 26.27
• TPSA: 554.79 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 39
• Rotatable Bonds: 38
• Heavy Atoms: 208
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2827.80
LogP ≤ 5	26.27
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide;3-[benzyl(propan-2-yl)amino]-1-naphthalen-2-ylpropan-1-one;N-(cyanomethyl)-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzamide;N-[5-[4-[(6-cyano-3-pyridinyl)methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]cyclopentanecarboxamide;(16E)-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;hydrochloride?

The IUPAC name of (E)-N-benzyl-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide;3-[benzyl(propan-2-yl)amino]-1-naphthalen-2-ylpropan-1-one;N-(cyanomethyl)-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzamide;N-[5-[4-[(6-cyano-3-pyridinyl)methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]cyclopentanecarboxamide;(16E)-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;hydrochloride (CID 157408045) is (E)-N-benzyl-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide;3-[benzyl(propan-2-yl)amino]-1-naphthalen-2-ylpropan-1-one;N-(cyanomethyl)-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzamide;N-[5-[4-[(6-cyano-3-pyridinyl)methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]cyclopentanecarboxamide;(16E)-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;hydrochloride.

What is the SMILES notation for (E)-N-benzyl-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide;3-[benzyl(propan-2-yl)amino]-1-naphthalen-2-ylpropan-1-one;N-(cyanomethyl)-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzamide;N-[5-[4-[(6-cyano-3-pyridinyl)methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]cyclopentanecarboxamide;(16E)-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;hydrochloride?

The canonical SMILES for (E)-N-benzyl-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide;3-[benzyl(propan-2-yl)amino]-1-naphthalen-2-ylpropan-1-one;N-(cyanomethyl)-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzamide;N-[5-[4-[(6-cyano-3-pyridinyl)methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]cyclopentanecarboxamide;(16E)-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;hydrochloride is C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1.CC(C)N(CCC(=O)c1ccc2ccccc2c1)Cc1ccccc1.Cl.N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCc1ccccc1.N#CCNC(=O)c1ccc(-c2ccnc(Cc3ccc(N4CCOCC4)cc3)n2)cc1.N#Cc1ccc(COc2ccc(-c3cccc4nc(NC(=O)C5CC5)nn34)cc2)cn1.O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1)C1CCCC1.O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1.

What is the InChIKey of (E)-N-benzyl-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide;3-[benzyl(propan-2-yl)amino]-1-naphthalen-2-ylpropan-1-one;N-(cyanomethyl)-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzamide;N-[5-[4-[(6-cyano-3-pyridinyl)methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]cyclopentanecarboxamide;(16E)-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;hydrochloride?

The InChIKey is ZXFNXWXAXOJFOM-FDBPOGCMSA-N. The full InChI is InChI=1S/C28H32N4O3.C26H29N5O2.C24H23N5O2.C23H18N6O2.C23H25NO.C21H23N5O3S.C17H14N2O3.ClH/c1-2-13-32(12-1)14-17-35-27-9-8-25-19-24(27)21-34-16-4-3-15-33-20-22-6-5-7-23(18-22)26-10-11-29-28(30-25)31-26;32-25(20-3-1-2-4-20)28-21-7-5-19(6-8-21)24-13-14-27-26(30-24)29-22-9-11-23(12-10-22)31-15-17-33-18-16-31;25-10-12-27-24(30)20-5-3-19(4-6-20)22-9-11-26-23(28-22)17-18-1-7-21(8-2-18)29-13-15-31-16-14-29;24-12-18-9-4-15(13-25-18)14-31-19-10-7-16(8-11-19)20-2-1-3-21-26-23(28-29(20)21)27-22(30)17-5-6-17;1-18(2)24(17-19-8-4-3-5-9-19)15-14-23(25)22-13-12-20-10-6-7-11-21(20)16-22;27-20(17-8-9-17)23-21-22-19-3-1-2-18(26(19)24-21)16-6-4-15(5-7-16)14-25-10-12-30(28,29)13-11-25;18-10-14(8-13-6-7-15(20)16(21)9-13)17(22)19-11-12-4-2-1-3-5-12;/h3-11,18-19H,1-2,12-17,20-21H2,(H,29,30,31);5-14,20H,1-4,15-18H2,(H,28,32)(H,27,29,30);1-9,11H,12-17H2,(H,27,30);1-4,7-11,13,17H,5-6,14H2,(H,27,28,30);3-13,16,18H,14-15,17H2,1-2H3;1-7,17H,8-14H2,(H,23,24,27);1-9,20-21H,11H2,(H,19,22);1H/b4-3+;;;;;;14-8+;.

What are the key properties of (E)-N-benzyl-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide;3-[benzyl(propan-2-yl)amino]-1-naphthalen-2-ylpropan-1-one;N-(cyanomethyl)-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzamide;N-[5-[4-[(6-cyano-3-pyridinyl)methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]cyclopentanecarboxamide;(16E)-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;hydrochloride?

(E)-N-benzyl-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide;3-[benzyl(propan-2-yl)amino]-1-naphthalen-2-ylpropan-1-one;N-(cyanomethyl)-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzamide;N-[5-[4-[(6-cyano-3-pyridinyl)methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]cyclopentanecarboxamide;(16E)-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;hydrochloride has a molecular weight of 2827.80 g/mol, XLogP of 26.27, 38 rotatable bonds, 9 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-benzyl-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide;3-[benzyl(propan-2-yl)amino]-1-naphthalen-2-ylpropan-1-one;N-(cyanomethyl)-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzamide;N-[5-[4-[(6-cyano-3-pyridinyl)methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]cyclopentanecarboxamide;(16E)-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;hydrochloride is sourced from PubChem (CID 157408045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).