2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(pyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile

C97H96N16O13 — CID 159139843

About 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(pyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile

2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(pyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile (PubChem CID 159139843) has the molecular formula C97H96N16O13 and a molecular weight of 1693.93 g/mol. Its IUPAC name is 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(pyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(pyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile
• PubChem CID: 159139843
• Molecular Formula: C97H96N16O13
• Molecular Weight: 1693.93 g/mol
• Exact Mass: 1692.73
• IUPAC Name: 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(pyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile
• SMILES: CN1CCN(C(=O)c2ccc(-c3cc4c(-c5ccc(OC6CCN(C(=O)CO)CC6)c(C#N)c5)nccc4[nH]3)cc2)CC1.N#Cc1cc(-c2nccc3[nH]c(-c4ccc(C(=O)N5CCCC5)cc4)cc23)ccc1OC1CCN(C(=O)CO)CC1.N#Cc1cc(-c2nccc3[nH]c(-c4ccc(C(=O)N5CCOCC5)cc4)cc23)ccc1OC1CCN(C(=O)CO)CC1
• InChI: InChI=1S/C33H34N6O4.C32H31N5O5.C32H31N5O4/c1-37-14-16-39(17-15-37)33(42)23-4-2-22(3-5-23)29-19-27-28(36-29)8-11-35-32(27)24-6-7-30(25(18-24)20-34)43-26-9-12-38(13-10-26)31(41)21-40;33-19-24-17-23(5-6-29(24)42-25-8-11-36(12-9-25)30(39)20-38)31-26-18-28(35-27(26)7-10-34-31)21-1-3-22(4-2-21)32(40)37-13-15-41-16-14-37;33-19-24-17-23(7-8-29(24)41-25-10-15-36(16-11-25)30(39)20-38)31-26-18-28(35-27(26)9-12-34-31)21-3-5-22(6-4-21)32(40)37-13-1-2-14-37/h2-8,11,18-19,26,36,40H,9-10,12-17,21H2,1H3;1-7,10,17-18,25,35,38H,8-9,11-16,20H2;3-9,12,17-18,25,35,38H,1-2,10-11,13-16,20H2
• InChIKey: KHYPZXDXLYYJLF-UHFFFAOYSA-N
• XLogP: 11.49
• TPSA: 380.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1693.93
LogP ≤ 5	11.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(pyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile?

The IUPAC name of 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(pyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile (CID 159139843) is 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(pyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile.

What is the SMILES notation for 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(pyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile?

The canonical SMILES for 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(pyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile is CN1CCN(C(=O)c2ccc(-c3cc4c(-c5ccc(OC6CCN(C(=O)CO)CC6)c(C#N)c5)nccc4[nH]3)cc2)CC1.N#Cc1cc(-c2nccc3[nH]c(-c4ccc(C(=O)N5CCCC5)cc4)cc23)ccc1OC1CCN(C(=O)CO)CC1.N#Cc1cc(-c2nccc3[nH]c(-c4ccc(C(=O)N5CCOCC5)cc4)cc23)ccc1OC1CCN(C(=O)CO)CC1.

What is the InChIKey of 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(pyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile?

The InChIKey is KHYPZXDXLYYJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N6O4.C32H31N5O5.C32H31N5O4/c1-37-14-16-39(17-15-37)33(42)23-4-2-22(3-5-23)29-19-27-28(36-29)8-11-35-32(27)24-6-7-30(25(18-24)20-34)43-26-9-12-38(13-10-26)31(41)21-40;33-19-24-17-23(5-6-29(24)42-25-8-11-36(12-9-25)30(39)20-38)31-26-18-28(35-27(26)7-10-34-31)21-1-3-22(4-2-21)32(40)37-13-15-41-16-14-37;33-19-24-17-23(7-8-29(24)41-25-10-15-36(16-11-25)30(39)20-38)31-26-18-28(35-27(26)9-12-34-31)21-3-5-22(6-4-21)32(40)37-13-1-2-14-37/h2-8,11,18-19,26,36,40H,9-10,12-17,21H2,1H3;1-7,10,17-18,25,35,38H,8-9,11-16,20H2;3-9,12,17-18,25,35,38H,1-2,10-11,13-16,20H2.

What are the key properties of 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(pyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile?

2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(pyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile has a molecular weight of 1693.93 g/mol, XLogP of 11.49, 18 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(pyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 159139843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).