2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile

C32H33N5O4 — CID 118551889

IUPAC2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2nccc3[nH]c(-c4cccc(CN5CCOCC5)c4)cc23)ccc1OC1CCN(C(=O)CO)CC1
InChIInChI=1S/C32H33N5O4/c33-19-25-17-24(4-5-30(25)41-26-7-10-37(11-8-26)31(39)21-38)32-27-18-29(35-28(27)6-9-34-32)23-3-1-2-22(16-23)20-36-12-14-40-15-13-36/h1-6,9,16-18,26,35,38H,7-8,10-15,20-21H2
InChIKeyWMIJPVPETBDPFO-UHFFFAOYSA-N
MW551.65 g/mol
LogP3.96
Rot. Bonds7

About 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile

2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile (PubChem CID 118551889) has the molecular formula C32H33N5O4 and a molecular weight of 551.65 g/mol. Its IUPAC name is 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile
PubChem CID118551889
Molecular FormulaC32H33N5O4
Molecular Weight551.65 g/mol
Exact Mass551.25
IUPAC Name2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2nccc3[nH]c(-c4cccc(CN5CCOCC5)c4)cc23)ccc1OC1CCN(C(=O)CO)CC1
InChIInChI=1S/C32H33N5O4/c33-19-25-17-24(4-5-30(25)41-26-7-10-37(11-8-26)31(39)21-38)32-27-18-29(35-28(27)6-9-34-32)23-3-1-2-22(16-23)20-36-12-14-40-15-13-36/h1-6,9,16-18,26,35,38H,7-8,10-15,20-21H2
InChIKeyWMIJPVPETBDPFO-UHFFFAOYSA-N
XLogP3.96
TPSA114.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.65
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile?
The IUPAC name of 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile (CID 118551889) is 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[3-(morpholin-4-ylmethyl)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-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile?
The canonical SMILES for 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile is N#Cc1cc(-c2nccc3[nH]c(-c4cccc(CN5CCOCC5)c4)cc23)ccc1OC1CCN(C(=O)CO)CC1.
What is the InChIKey of 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile?
The InChIKey is WMIJPVPETBDPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O4/c33-19-25-17-24(4-5-30(25)41-26-7-10-37(11-8-26)31(39)21-38)32-27-18-29(35-28(27)6-9-34-32)23-3-1-2-22(16-23)20-36-12-14-40-15-13-36/h1-6,9,16-18,26,35,38H,7-8,10-15,20-21H2.
What are the key properties of 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile?
2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile has a molecular weight of 551.65 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 118551889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).