(E)-1-[6-[5-[[11-[(E)-4-(dimethylamino)but-2-enoyl]-13-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]-2-[(6-methoxy-3-pyridinyl)oxy]-3-methylphenyl]-3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,11-diaza-6-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]but-2-en-1-one

C59H62FN12O6S2+ — CID 167459277

About (E)-1-[6-[5-[[11-[(E)-4-(dimethylamino)but-2-enoyl]-13-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]-2-[(6-methoxy-3-pyridinyl)oxy]-3-methylphenyl]-3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,11-diaza-6-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]but-2-en-1-one

(E)-1-[6-[5-[[11-[(E)-4-(dimethylamino)but-2-enoyl]-13-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]-2-[(6-methoxy-3-pyridinyl)oxy]-3-methylphenyl]-3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,11-diaza-6-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]but-2-en-1-one (PubChem CID 167459277) has the molecular formula C59H62FN12O6S2+ and a molecular weight of 1118.35 g/mol. Its IUPAC name is (E)-1-[6-[5-[[11-[(E)-4-(dimethylamino)but-2-enoyl]-13-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]-2-[(6-methoxy-3-pyridinyl)oxy]-3-methylphenyl]-3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,11-diaza-6-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[6-[5-[[11-[(E)-4-(dimethylamino)but-2-enoyl]-13-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]-2-[(6-methoxy-3-pyridinyl)oxy]-3-methylphenyl]-3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,11-diaza-6-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]but-2-en-1-one
• PubChem CID: 167459277
• Molecular Formula: C59H62FN12O6S2+
• Molecular Weight: 1118.35 g/mol
• Exact Mass: 1117.43
• IUPAC Name: (E)-1-[6-[5-[[11-[(E)-4-(dimethylamino)but-2-enoyl]-13-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]-2-[(6-methoxy-3-pyridinyl)oxy]-3-methylphenyl]-3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,11-diaza-6-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]but-2-en-1-one
• SMILES: COc1ccc(Oc2c(C)cc(Nc3ncnc4sc5c(c34)C(C)CN(C(=O)/C=C/CN(C)C)C5)cc2-[n+]2cnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c3c4c(sc32)CN(C(=O)/C=C/CN2CC(F)(CO)C2)CC4)cn1
• InChI: InChI=1S/C59H61FN12O6S2/c1-35-22-39(13-16-45(35)77-41-14-12-38(4)61-25-41)66-55-52-43-18-21-70(49(74)11-9-20-69-30-59(60,31-69)32-73)28-46(43)80-58(52)72(34-65-55)44-24-40(23-36(2)54(44)78-42-15-17-48(76-7)62-26-42)67-56-53-51-37(3)27-71(50(75)10-8-19-68(5)6)29-47(51)79-57(53)64-33-63-56/h8-17,22-26,33-34,37,73H,18-21,27-32H2,1-7H3,(H,63,64,67)/p+1/b10-8+,11-9+
• InChIKey: IAMMUGZXFFJWET-GFULKKFKSA-O
• XLogP: 9.39
• TPSA: 187.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1118.35
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[6-[5-[[11-[(E)-4-(dimethylamino)but-2-enoyl]-13-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]-2-[(6-methoxy-3-pyridinyl)oxy]-3-methylphenyl]-3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,11-diaza-6-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]but-2-en-1-one?

The IUPAC name of (E)-1-[6-[5-[[11-[(E)-4-(dimethylamino)but-2-enoyl]-13-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]-2-[(6-methoxy-3-pyridinyl)oxy]-3-methylphenyl]-3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,11-diaza-6-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]but-2-en-1-one (CID 167459277) is (E)-1-[6-[5-[[11-[(E)-4-(dimethylamino)but-2-enoyl]-13-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]-2-[(6-methoxy-3-pyridinyl)oxy]-3-methylphenyl]-3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,11-diaza-6-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]but-2-en-1-one.

What is the SMILES notation for (E)-1-[6-[5-[[11-[(E)-4-(dimethylamino)but-2-enoyl]-13-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]-2-[(6-methoxy-3-pyridinyl)oxy]-3-methylphenyl]-3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,11-diaza-6-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]but-2-en-1-one?

The canonical SMILES for (E)-1-[6-[5-[[11-[(E)-4-(dimethylamino)but-2-enoyl]-13-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]-2-[(6-methoxy-3-pyridinyl)oxy]-3-methylphenyl]-3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,11-diaza-6-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]but-2-en-1-one is COc1ccc(Oc2c(C)cc(Nc3ncnc4sc5c(c34)C(C)CN(C(=O)/C=C/CN(C)C)C5)cc2-[n+]2cnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c3c4c(sc32)CN(C(=O)/C=C/CN2CC(F)(CO)C2)CC4)cn1.

What is the InChIKey of (E)-1-[6-[5-[[11-[(E)-4-(dimethylamino)but-2-enoyl]-13-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]-2-[(6-methoxy-3-pyridinyl)oxy]-3-methylphenyl]-3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,11-diaza-6-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]but-2-en-1-one?

The InChIKey is IAMMUGZXFFJWET-GFULKKFKSA-O. The full InChI is InChI=1S/C59H61FN12O6S2/c1-35-22-39(13-16-45(35)77-41-14-12-38(4)61-25-41)66-55-52-43-18-21-70(49(74)11-9-20-69-30-59(60,31-69)32-73)28-46(43)80-58(52)72(34-65-55)44-24-40(23-36(2)54(44)78-42-15-17-48(76-7)62-26-42)67-56-53-51-37(3)27-71(50(75)10-8-19-68(5)6)29-47(51)79-57(53)64-33-63-56/h8-17,22-26,33-34,37,73H,18-21,27-32H2,1-7H3,(H,63,64,67)/p+1/b10-8+,11-9+.

What are the key properties of (E)-1-[6-[5-[[11-[(E)-4-(dimethylamino)but-2-enoyl]-13-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]-2-[(6-methoxy-3-pyridinyl)oxy]-3-methylphenyl]-3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,11-diaza-6-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]but-2-en-1-one?

(E)-1-[6-[5-[[11-[(E)-4-(dimethylamino)but-2-enoyl]-13-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]-2-[(6-methoxy-3-pyridinyl)oxy]-3-methylphenyl]-3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,11-diaza-6-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]but-2-en-1-one has a molecular weight of 1118.35 g/mol, XLogP of 9.39, 17 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[6-[5-[[11-[(E)-4-(dimethylamino)but-2-enoyl]-13-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]-2-[(6-methoxy-3-pyridinyl)oxy]-3-methylphenyl]-3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,11-diaza-6-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 167459277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).