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

C32H31N5O5 — CID 118551985

IUPAC2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2nccc3[nH]c(-c4ccc(C(=O)N5CCOCC5)cc4)cc23)ccc1OC1CCN(C(=O)CO)CC1
InChIInChI=1S/C32H31N5O5/c33-19-24-17-23(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/h1-7,10,17-18,25,35,38H,8-9,11-16,20H2
InChIKeyOBRNZYAXFXKNDN-UHFFFAOYSA-N
MW565.63 g/mol
LogP3.60
Rot. Bonds6

About 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-(morpholine-4-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile (PubChem CID 118551985) has the molecular formula C32H31N5O5 and a molecular weight of 565.63 g/mol. Its IUPAC name is 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile
PubChem CID118551985
Molecular FormulaC32H31N5O5
Molecular Weight565.63 g/mol
Exact Mass565.23
IUPAC Name2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2nccc3[nH]c(-c4ccc(C(=O)N5CCOCC5)cc4)cc23)ccc1OC1CCN(C(=O)CO)CC1
InChIInChI=1S/C32H31N5O5/c33-19-24-17-23(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/h1-7,10,17-18,25,35,38H,8-9,11-16,20H2
InChIKeyOBRNZYAXFXKNDN-UHFFFAOYSA-N
XLogP3.60
TPSA131.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.63
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile with MolForge

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Related Compounds

US10072001, Example 159
CID 118537355
US10072001, Example 167
CID 118537515
US10072001, Example 162
CID 118537578
US10072001, Example 160
CID 118537611
US10072001, Example 163
CID 118537628
US10072001, Example 186
CID 118537721
US10072001, Example 161
CID 118537806
({4-[(2,3-dimethyl-1H-indol-7-yl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)ethyl(4-pyridinylmethyl)amine
CID 42362357
5-[3-fluoro-5-(methylcarbamoyl)phenyl]-N-[1-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide
CID 25205604
2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile
CID 118551848
5-[2-(3-fluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile
CID 118551892
2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile
CID 118551965

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(morpholine-4-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-(morpholine-4-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile (CID 118551985) is 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(morpholine-4-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-(morpholine-4-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-(morpholine-4-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile is 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-(morpholine-4-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile?
The InChIKey is OBRNZYAXFXKNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O5/c33-19-24-17-23(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/h1-7,10,17-18,25,35,38H,8-9,11-16,20H2.
What are the key properties of 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-(morpholine-4-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile has a molecular weight of 565.63 g/mol, XLogP of 3.60, 6 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-[4-(morpholine-4-carbonyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 118551985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).