2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile

C30H30N6O4 — CID 118537602

IUPAC2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc3nc(-c4ccc(N5CCOCC5)cc4)[nH]c23)ccc1OC1CCN(C(=O)CO)CC1
InChIInChI=1S/C30H30N6O4/c31-18-22-17-21(3-6-26(22)40-24-8-11-36(12-9-24)27(38)19-37)25-7-10-32-30-28(25)33-29(34-30)20-1-4-23(5-2-20)35-13-15-39-16-14-35/h1-7,10,17,24,37H,8-9,11-16,19H2,(H,32,33,34)
InChIKeyNIDODHDWVMNVOO-UHFFFAOYSA-N
MW538.61 g/mol
LogP3.36
Rot. Bonds6

About 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile

2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile (PubChem CID 118537602) has the molecular formula C30H30N6O4 and a molecular weight of 538.61 g/mol. Its IUPAC name is 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile.

Molecular Properties

Compound Name2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile
PubChem CID118537602
Molecular FormulaC30H30N6O4
Molecular Weight538.61 g/mol
Exact Mass538.23
IUPAC Name2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc3nc(-c4ccc(N5CCOCC5)cc4)[nH]c23)ccc1OC1CCN(C(=O)CO)CC1
InChIInChI=1S/C30H30N6O4/c31-18-22-17-21(3-6-26(22)40-24-8-11-36(12-9-24)27(38)19-37)25-7-10-32-30-28(25)33-29(34-30)20-1-4-23(5-2-20)35-13-15-39-16-14-35/h1-7,10,17,24,37H,8-9,11-16,19H2,(H,32,33,34)
InChIKeyNIDODHDWVMNVOO-UHFFFAOYSA-N
XLogP3.36
TPSA127.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.61
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile?
The IUPAC name of 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile (CID 118537602) is 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile.
What is the SMILES notation for 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile?
The canonical SMILES for 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile is N#Cc1cc(-c2ccnc3nc(-c4ccc(N5CCOCC5)cc4)[nH]c23)ccc1OC1CCN(C(=O)CO)CC1.
What is the InChIKey of 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile?
The InChIKey is NIDODHDWVMNVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O4/c31-18-22-17-21(3-6-26(22)40-24-8-11-36(12-9-24)27(38)19-37)25-7-10-32-30-28(25)33-29(34-30)20-1-4-23(5-2-20)35-13-15-39-16-14-35/h1-7,10,17,24,37H,8-9,11-16,19H2,(H,32,33,34).
What are the key properties of 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile?
2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile has a molecular weight of 538.61 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile is sourced from PubChem (CID 118537602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).