8-[8-(2-hydroxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]-5-[6-(2H-pyrrol-5-yl)-3-pyridinyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one;5-[6-(4-methoxy-3-methylphenyl)-3-pyridinyl]-8-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one;5-[6-(2H-pyrrol-5-yl)-3-pyridinyl]-8-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one

C87H84N26O8 — CID 157447227

About 8-[8-(2-hydroxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]-5-[6-(2H-pyrrol-5-yl)-3-pyridinyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one;5-[6-(4-methoxy-3-methylphenyl)-3-pyridinyl]-8-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one;5-[6-(2H-pyrrol-5-yl)-3-pyridinyl]-8-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one

8-[8-(2-hydroxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]-5-[6-(2H-pyrrol-5-yl)-3-pyridinyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one;5-[6-(4-methoxy-3-methylphenyl)-3-pyridinyl]-8-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one;5-[6-(2H-pyrrol-5-yl)-3-pyridinyl]-8-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one (PubChem CID 157447227) has the molecular formula C87H84N26O8 and a molecular weight of 1621.80 g/mol. Its IUPAC name is 8-[8-(2-hydroxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]-5-[6-(2H-pyrrol-5-yl)-3-pyridinyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one;5-[6-(4-methoxy-3-methylphenyl)-3-pyridinyl]-8-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one;5-[6-(2H-pyrrol-5-yl)-3-pyridinyl]-8-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one.

Molecular Properties

• Compound Name: 8-[8-(2-hydroxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]-5-[6-(2H-pyrrol-5-yl)-3-pyridinyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one;5-[6-(4-methoxy-3-methylphenyl)-3-pyridinyl]-8-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one;5-[6-(2H-pyrrol-5-yl)-3-pyridinyl]-8-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one
• PubChem CID: 157447227
• Molecular Formula: C87H84N26O8
• Molecular Weight: 1621.80 g/mol
• Exact Mass: 1620.70
• IUPAC Name: 8-[8-(2-hydroxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]-5-[6-(2H-pyrrol-5-yl)-3-pyridinyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one;5-[6-(4-methoxy-3-methylphenyl)-3-pyridinyl]-8-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one;5-[6-(2H-pyrrol-5-yl)-3-pyridinyl]-8-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one
• SMILES: COc1ccc(-c2ccc(-c3cnn4c5c(c(C6CC7CCC(C6)N7C(=O)c6ncn[nH]6)nc34)C(=O)CCN5)cn2)cc1C.O=C1CCNc2c1c(C1CC3CCC(C1)N3C(=O)CO)nc1c(-c3ccc(C4=NCC=C4)nc3)cnn21.O=C1CCNc2c1c(C1CC3CCC(C1)N3C(=O)c1ncn[nH]1)nc1c(-c3ccc(C4=NCC=C4)nc3)cnn21
• InChI: InChI=1S/C32H31N9O3.C28H26N10O2.C27H27N7O3/c1-17-11-18(4-8-26(17)44-2)24-7-3-19(14-34-24)23-15-37-41-30(23)38-28(27-25(42)9-10-33-31(27)41)20-12-21-5-6-22(13-20)40(21)32(43)29-35-16-36-39-29;39-22-7-9-30-27-23(22)24(16-10-17-4-5-18(11-16)37(17)28(40)25-32-14-33-36-25)35-26-19(13-34-38(26)27)15-3-6-21(31-12-15)20-2-1-8-29-20;35-14-23(37)33-17-4-5-18(33)11-16(10-17)25-24-22(36)7-9-29-27(24)34-26(32-25)19(13-31-34)15-3-6-21(30-12-15)20-2-1-8-28-20/h3-4,7-8,11,14-16,20-22,33H,5-6,9-10,12-13H2,1-2H3,(H,35,36,39);1-3,6,12-14,16-18,30H,4-5,7-11H2,(H,32,33,36);1-3,6,12-13,16-18,29,35H,4-5,7-11,14H2
• InChIKey: BSJCYFLJYAAFST-UHFFFAOYSA-N
• XLogP: 9.64
• TPSA: 414.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 29
• Rotatable Bonds: 13
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1621.80
LogP ≤ 5	9.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of 8-[8-(2-hydroxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]-5-[6-(2H-pyrrol-5-yl)-3-pyridinyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one;5-[6-(4-methoxy-3-methylphenyl)-3-pyridinyl]-8-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one;5-[6-(2H-pyrrol-5-yl)-3-pyridinyl]-8-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one?

The IUPAC name of 8-[8-(2-hydroxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]-5-[6-(2H-pyrrol-5-yl)-3-pyridinyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one;5-[6-(4-methoxy-3-methylphenyl)-3-pyridinyl]-8-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one;5-[6-(2H-pyrrol-5-yl)-3-pyridinyl]-8-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one (CID 157447227) is 8-[8-(2-hydroxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]-5-[6-(2H-pyrrol-5-yl)-3-pyridinyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one;5-[6-(4-methoxy-3-methylphenyl)-3-pyridinyl]-8-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one;5-[6-(2H-pyrrol-5-yl)-3-pyridinyl]-8-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one.

What is the SMILES notation for 8-[8-(2-hydroxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]-5-[6-(2H-pyrrol-5-yl)-3-pyridinyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one;5-[6-(4-methoxy-3-methylphenyl)-3-pyridinyl]-8-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one;5-[6-(2H-pyrrol-5-yl)-3-pyridinyl]-8-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one?

The canonical SMILES for 8-[8-(2-hydroxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]-5-[6-(2H-pyrrol-5-yl)-3-pyridinyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one;5-[6-(4-methoxy-3-methylphenyl)-3-pyridinyl]-8-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one;5-[6-(2H-pyrrol-5-yl)-3-pyridinyl]-8-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one is COc1ccc(-c2ccc(-c3cnn4c5c(c(C6CC7CCC(C6)N7C(=O)c6ncn[nH]6)nc34)C(=O)CCN5)cn2)cc1C.O=C1CCNc2c1c(C1CC3CCC(C1)N3C(=O)CO)nc1c(-c3ccc(C4=NCC=C4)nc3)cnn21.O=C1CCNc2c1c(C1CC3CCC(C1)N3C(=O)c1ncn[nH]1)nc1c(-c3ccc(C4=NCC=C4)nc3)cnn21.

What is the InChIKey of 8-[8-(2-hydroxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]-5-[6-(2H-pyrrol-5-yl)-3-pyridinyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one;5-[6-(4-methoxy-3-methylphenyl)-3-pyridinyl]-8-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one;5-[6-(2H-pyrrol-5-yl)-3-pyridinyl]-8-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one?

The InChIKey is BSJCYFLJYAAFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N9O3.C28H26N10O2.C27H27N7O3/c1-17-11-18(4-8-26(17)44-2)24-7-3-19(14-34-24)23-15-37-41-30(23)38-28(27-25(42)9-10-33-31(27)41)20-12-21-5-6-22(13-20)40(21)32(43)29-35-16-36-39-29;39-22-7-9-30-27-23(22)24(16-10-17-4-5-18(11-16)37(17)28(40)25-32-14-33-36-25)35-26-19(13-34-38(26)27)15-3-6-21(31-12-15)20-2-1-8-29-20;35-14-23(37)33-17-4-5-18(33)11-16(10-17)25-24-22(36)7-9-29-27(24)34-26(32-25)19(13-31-34)15-3-6-21(30-12-15)20-2-1-8-28-20/h3-4,7-8,11,14-16,20-22,33H,5-6,9-10,12-13H2,1-2H3,(H,35,36,39);1-3,6,12-14,16-18,30H,4-5,7-11H2,(H,32,33,36);1-3,6,12-13,16-18,29,35H,4-5,7-11,14H2.

What are the key properties of 8-[8-(2-hydroxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]-5-[6-(2H-pyrrol-5-yl)-3-pyridinyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one;5-[6-(4-methoxy-3-methylphenyl)-3-pyridinyl]-8-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one;5-[6-(2H-pyrrol-5-yl)-3-pyridinyl]-8-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one?

8-[8-(2-hydroxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]-5-[6-(2H-pyrrol-5-yl)-3-pyridinyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one;5-[6-(4-methoxy-3-methylphenyl)-3-pyridinyl]-8-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one;5-[6-(2H-pyrrol-5-yl)-3-pyridinyl]-8-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one has a molecular weight of 1621.80 g/mol, XLogP of 9.64, 13 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[8-(2-hydroxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]-5-[6-(2H-pyrrol-5-yl)-3-pyridinyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one;5-[6-(4-methoxy-3-methylphenyl)-3-pyridinyl]-8-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one;5-[6-(2H-pyrrol-5-yl)-3-pyridinyl]-8-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one is sourced from PubChem (CID 157447227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).