10-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;6-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-7-one;10-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-2,3,10-triazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-1,2,10-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one;6-(1-bicyclo[2.2.2]octanylmethyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-7-one

C117H139N21O7 — CID 161013365

About 10-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;6-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-7-one;10-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-2,3,10-triazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-1,2,10-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one;6-(1-bicyclo[2.2.2]octanylmethyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-7-one

10-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;6-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-7-one;10-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-2,3,10-triazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-1,2,10-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one;6-(1-bicyclo[2.2.2]octanylmethyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-7-one (PubChem CID 161013365) has the molecular formula C117H139N21O7 and a molecular weight of 1951.54 g/mol. Its IUPAC name is 10-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;6-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-7-one;10-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-2,3,10-triazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-1,2,10-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one;6-(1-bicyclo[2.2.2]octanylmethyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-7-one.

Molecular Properties

• Compound Name: 10-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;6-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-7-one;10-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-2,3,10-triazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-1,2,10-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one;6-(1-bicyclo[2.2.2]octanylmethyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-7-one
• PubChem CID: 161013365
• Molecular Formula: C117H139N21O7
• Molecular Weight: 1951.54 g/mol
• Exact Mass: 1950.12
• IUPAC Name: 10-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;6-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-7-one;10-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-2,3,10-triazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-1,2,10-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one;6-(1-bicyclo[2.2.2]octanylmethyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-7-one
• SMILES: O=C1c2cccc3[nH]cc(c23)CCN1CC12CCN(CC1)CC2.O=C1c2cccc3c2c(cn3Cc2ccc(CO)cc2)CCN1CC12CCN(CC1)CC2.O=C1c2cccc3cnn(c23)CCN1CC12CCN(CC1)CC2.O=C1c2cccc3n[nH]c(c23)CCN1CC1CN2CCC1CC2.O=C1c2cccc3n[nH]c(c23)CN1CC12CCC(CC1)CC2.O=C1c2cccc3n[nH]c(c23)CN1CC1CN2CCC1CC2
• InChI: InChI=1S/C27H31N3O2.C19H23N3O.2C18H22N4O.C18H21N3O.C17H20N4O/c31-18-21-6-4-20(5-7-21)16-30-17-22-8-12-29(19-27-9-13-28(14-10-27)15-11-27)26(32)23-2-1-3-24(30)25(22)23;23-18-15-2-1-3-16-17(15)14(12-20-16)4-8-22(18)13-19-5-9-21(10-6-19)11-7-19;23-18-14-2-1-3-15-17(14)16(20-19-15)6-9-22(18)11-13-10-21-7-4-12(13)5-8-21;23-17-15-3-1-2-14-12-19-22(16(14)15)11-10-21(17)13-18-4-7-20(8-5-18)9-6-18;22-17-13-2-1-3-14-16(13)15(20-19-14)10-21(17)11-18-7-4-12(5-8-18)6-9-18;22-17-13-2-1-3-14-16(13)15(19-18-14)10-21(17)9-12-8-20-6-4-11(12)5-7-20/h1-7,17,31H,8-16,18-19H2;1-3,12,20H,4-11,13H2;1-3,12-13H,4-11H2,(H,19,20);1-3,12H,4-11,13H2;1-3,12H,4-11H2,(H,19,20);1-3,11-12H,4-10H2,(H,18,19)
• InChIKey: TXKBWJFWDAOWNN-UHFFFAOYSA-N
• XLogP: 15.55
• TPSA: 282.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1951.54
LogP ≤ 5	15.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 10-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;6-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-7-one;10-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-2,3,10-triazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-1,2,10-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one;6-(1-bicyclo[2.2.2]octanylmethyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-7-one?

The IUPAC name of 10-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;6-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-7-one;10-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-2,3,10-triazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-1,2,10-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one;6-(1-bicyclo[2.2.2]octanylmethyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-7-one (CID 161013365) is 10-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;6-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-7-one;10-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-2,3,10-triazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-1,2,10-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one;6-(1-bicyclo[2.2.2]octanylmethyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-7-one.

What is the SMILES notation for 10-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;6-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-7-one;10-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-2,3,10-triazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-1,2,10-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one;6-(1-bicyclo[2.2.2]octanylmethyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-7-one?

The canonical SMILES for 10-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;6-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-7-one;10-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-2,3,10-triazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-1,2,10-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one;6-(1-bicyclo[2.2.2]octanylmethyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-7-one is O=C1c2cccc3[nH]cc(c23)CCN1CC12CCN(CC1)CC2.O=C1c2cccc3c2c(cn3Cc2ccc(CO)cc2)CCN1CC12CCN(CC1)CC2.O=C1c2cccc3cnn(c23)CCN1CC12CCN(CC1)CC2.O=C1c2cccc3n[nH]c(c23)CCN1CC1CN2CCC1CC2.O=C1c2cccc3n[nH]c(c23)CN1CC12CCC(CC1)CC2.O=C1c2cccc3n[nH]c(c23)CN1CC1CN2CCC1CC2.

What is the InChIKey of 10-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;6-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-7-one;10-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-2,3,10-triazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-1,2,10-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one;6-(1-bicyclo[2.2.2]octanylmethyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-7-one?

The InChIKey is TXKBWJFWDAOWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2.C19H23N3O.2C18H22N4O.C18H21N3O.C17H20N4O/c31-18-21-6-4-20(5-7-21)16-30-17-22-8-12-29(19-27-9-13-28(14-10-27)15-11-27)26(32)23-2-1-3-24(30)25(22)23;23-18-15-2-1-3-16-17(15)14(12-20-16)4-8-22(18)13-19-5-9-21(10-6-19)11-7-19;23-18-14-2-1-3-15-17(14)16(20-19-15)6-9-22(18)11-13-10-21-7-4-12(13)5-8-21;23-17-15-3-1-2-14-12-19-22(16(14)15)11-10-21(17)13-18-4-7-20(8-5-18)9-6-18;22-17-13-2-1-3-14-16(13)15(20-19-14)10-21(17)11-18-7-4-12(5-8-18)6-9-18;22-17-13-2-1-3-14-16(13)15(19-18-14)10-21(17)9-12-8-20-6-4-11(12)5-7-20/h1-7,17,31H,8-16,18-19H2;1-3,12,20H,4-11,13H2;1-3,12-13H,4-11H2,(H,19,20);1-3,12H,4-11,13H2;1-3,12H,4-11H2,(H,19,20);1-3,11-12H,4-10H2,(H,18,19).

What are the key properties of 10-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;6-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-7-one;10-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-2,3,10-triazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-1,2,10-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one;6-(1-bicyclo[2.2.2]octanylmethyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-7-one?

10-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;6-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-7-one;10-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-2,3,10-triazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-1,2,10-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one;6-(1-bicyclo[2.2.2]octanylmethyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-7-one has a molecular weight of 1951.54 g/mol, XLogP of 15.55, 15 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;6-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-7-one;10-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-2,3,10-triazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraen-9-one;10-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-1,2,10-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one;6-(1-bicyclo[2.2.2]octanylmethyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-7-one is sourced from PubChem (CID 161013365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).