3-(1-ethylpiperidin-4-yl)oxy-12-[4-(hydroxymethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-[4-(2-hydroxypropan-2-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-(4-methylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-(2-methoxy-4-pyridinyl)-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-(6-methoxy-3-pyridinyl)-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile

C121H119N27O9 — CID 157422314

About 3-(1-ethylpiperidin-4-yl)oxy-12-[4-(hydroxymethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-[4-(2-hydroxypropan-2-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-(4-methylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-(2-methoxy-4-pyridinyl)-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-(6-methoxy-3-pyridinyl)-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile

3-(1-ethylpiperidin-4-yl)oxy-12-[4-(hydroxymethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-[4-(2-hydroxypropan-2-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-(4-methylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-(2-methoxy-4-pyridinyl)-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-(6-methoxy-3-pyridinyl)-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile (PubChem CID 157422314) has the molecular formula C121H119N27O9 and a molecular weight of 2095.46 g/mol. Its IUPAC name is 3-(1-ethylpiperidin-4-yl)oxy-12-[4-(hydroxymethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-[4-(2-hydroxypropan-2-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-(4-methylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-(2-methoxy-4-pyridinyl)-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-(6-methoxy-3-pyridinyl)-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile.

Molecular Properties

• Compound Name: 3-(1-ethylpiperidin-4-yl)oxy-12-[4-(hydroxymethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-[4-(2-hydroxypropan-2-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-(4-methylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-(2-methoxy-4-pyridinyl)-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-(6-methoxy-3-pyridinyl)-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
• PubChem CID: 157422314
• Molecular Formula: C121H119N27O9
• Molecular Weight: 2095.46 g/mol
• Exact Mass: 2093.97
• IUPAC Name: 3-(1-ethylpiperidin-4-yl)oxy-12-[4-(hydroxymethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-[4-(2-hydroxypropan-2-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-(4-methylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-(2-methoxy-4-pyridinyl)-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-(6-methoxy-3-pyridinyl)-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
• SMILES: CCN1CCC(Oc2c(C#N)ncc3[nH]c4ncc(-c5ccc(C(C)(C)O)cc5)cc4c23)CC1.CCN1CCC(Oc2c(C#N)ncc3[nH]c4ncc(-c5ccc(C)cc5)cc4c23)CC1.CCN1CCC(Oc2c(C#N)ncc3[nH]c4ncc(-c5ccc(CO)cc5)cc4c23)CC1.COc1cc(-c2cnc3[nH]c4cnc(C#N)c(OC5CCNCC5)c4c3c2)ccn1.COc1ccc(-c2cnc3[nH]c4cnc(C#N)c(OC5CCNCC5)c4c3c2)cn1
• InChI: InChI=1S/C27H29N5O2.C25H25N5O2.C25H25N5O.2C22H20N6O2/c1-4-32-11-9-20(10-12-32)34-25-22(14-28)29-16-23-24(25)21-13-18(15-30-26(21)31-23)17-5-7-19(8-6-17)27(2,3)33;1-2-30-9-7-19(8-10-30)32-24-21(12-26)27-14-22-23(24)20-11-18(13-28-25(20)29-22)17-5-3-16(15-31)4-6-17;1-3-30-10-8-19(9-11-30)31-24-21(13-26)27-15-22-23(24)20-12-18(14-28-25(20)29-22)17-6-4-16(2)5-7-17;1-29-19-9-13(2-7-25-19)14-8-16-20-18(28-22(16)27-11-14)12-26-17(10-23)21(20)30-15-3-5-24-6-4-15;1-29-19-3-2-13(10-26-19)14-8-16-20-18(28-22(16)27-11-14)12-25-17(9-23)21(20)30-15-4-6-24-7-5-15/h5-8,13,15-16,20,33H,4,9-12H2,1-3H3,(H,30,31);3-6,11,13-14,19,31H,2,7-10,15H2,1H3,(H,28,29);4-7,12,14-15,19H,3,8-11H2,1-2H3,(H,28,29);2,7-9,11-12,15,24H,3-6H2,1H3,(H,27,28);2-3,8,10-12,15,24H,4-7H2,1H3,(H,27,28)
• InChIKey: BPOBTDGVKFFDGD-UHFFFAOYSA-N
• XLogP: 19.94
• TPSA: 491.43 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 31
• Rotatable Bonds: 22
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2095.46
LogP ≤ 5	19.94
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethylpiperidin-4-yl)oxy-12-[4-(hydroxymethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-[4-(2-hydroxypropan-2-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-(4-methylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-(2-methoxy-4-pyridinyl)-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-(6-methoxy-3-pyridinyl)-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?

The IUPAC name of 3-(1-ethylpiperidin-4-yl)oxy-12-[4-(hydroxymethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-[4-(2-hydroxypropan-2-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-(4-methylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-(2-methoxy-4-pyridinyl)-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-(6-methoxy-3-pyridinyl)-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile (CID 157422314) is 3-(1-ethylpiperidin-4-yl)oxy-12-[4-(hydroxymethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-[4-(2-hydroxypropan-2-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-(4-methylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-(2-methoxy-4-pyridinyl)-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-(6-methoxy-3-pyridinyl)-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile.

What is the SMILES notation for 3-(1-ethylpiperidin-4-yl)oxy-12-[4-(hydroxymethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-[4-(2-hydroxypropan-2-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-(4-methylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-(2-methoxy-4-pyridinyl)-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-(6-methoxy-3-pyridinyl)-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?

The canonical SMILES for 3-(1-ethylpiperidin-4-yl)oxy-12-[4-(hydroxymethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-[4-(2-hydroxypropan-2-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-(4-methylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-(2-methoxy-4-pyridinyl)-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-(6-methoxy-3-pyridinyl)-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile is CCN1CCC(Oc2c(C#N)ncc3[nH]c4ncc(-c5ccc(C(C)(C)O)cc5)cc4c23)CC1.CCN1CCC(Oc2c(C#N)ncc3[nH]c4ncc(-c5ccc(C)cc5)cc4c23)CC1.CCN1CCC(Oc2c(C#N)ncc3[nH]c4ncc(-c5ccc(CO)cc5)cc4c23)CC1.COc1cc(-c2cnc3[nH]c4cnc(C#N)c(OC5CCNCC5)c4c3c2)ccn1.COc1ccc(-c2cnc3[nH]c4cnc(C#N)c(OC5CCNCC5)c4c3c2)cn1.

What is the InChIKey of 3-(1-ethylpiperidin-4-yl)oxy-12-[4-(hydroxymethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-[4-(2-hydroxypropan-2-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-(4-methylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-(2-methoxy-4-pyridinyl)-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-(6-methoxy-3-pyridinyl)-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?

The InChIKey is BPOBTDGVKFFDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2.C25H25N5O2.C25H25N5O.2C22H20N6O2/c1-4-32-11-9-20(10-12-32)34-25-22(14-28)29-16-23-24(25)21-13-18(15-30-26(21)31-23)17-5-7-19(8-6-17)27(2,3)33;1-2-30-9-7-19(8-10-30)32-24-21(12-26)27-14-22-23(24)20-11-18(13-28-25(20)29-22)17-5-3-16(15-31)4-6-17;1-3-30-10-8-19(9-11-30)31-24-21(13-26)27-15-22-23(24)20-12-18(14-28-25(20)29-22)17-6-4-16(2)5-7-17;1-29-19-9-13(2-7-25-19)14-8-16-20-18(28-22(16)27-11-14)12-26-17(10-23)21(20)30-15-3-5-24-6-4-15;1-29-19-3-2-13(10-26-19)14-8-16-20-18(28-22(16)27-11-14)12-25-17(9-23)21(20)30-15-4-6-24-7-5-15/h5-8,13,15-16,20,33H,4,9-12H2,1-3H3,(H,30,31);3-6,11,13-14,19,31H,2,7-10,15H2,1H3,(H,28,29);4-7,12,14-15,19H,3,8-11H2,1-2H3,(H,28,29);2,7-9,11-12,15,24H,3-6H2,1H3,(H,27,28);2-3,8,10-12,15,24H,4-7H2,1H3,(H,27,28).

What are the key properties of 3-(1-ethylpiperidin-4-yl)oxy-12-[4-(hydroxymethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-[4-(2-hydroxypropan-2-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-(4-methylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-(2-methoxy-4-pyridinyl)-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-(6-methoxy-3-pyridinyl)-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?

3-(1-ethylpiperidin-4-yl)oxy-12-[4-(hydroxymethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-[4-(2-hydroxypropan-2-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-(4-methylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-(2-methoxy-4-pyridinyl)-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-(6-methoxy-3-pyridinyl)-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile has a molecular weight of 2095.46 g/mol, XLogP of 19.94, 22 rotatable bonds, 9 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-ethylpiperidin-4-yl)oxy-12-[4-(hydroxymethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-[4-(2-hydroxypropan-2-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-(4-methylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-(2-methoxy-4-pyridinyl)-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-(6-methoxy-3-pyridinyl)-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile is sourced from PubChem (CID 157422314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).