2-[4-(2-hydroxypropanoyl)cyclohexyl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-c]pyridin-4-yl]benzonitrile

C32H33N5O4 — CID 118552176

IUPAC2-[4-(2-hydroxypropanoyl)cyclohexyl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-c]pyridin-4-yl]benzonitrile
SMILESCC(O)C(=O)C1CCC(Oc2ccc(-c3nccc4[nH]c(-c5ccc(N6CCOCC6)cc5)nc34)cc2C#N)CC1
InChIInChI=1S/C32H33N5O4/c1-20(38)31(39)21-4-9-26(10-5-21)41-28-11-6-23(18-24(28)19-33)29-30-27(12-13-34-29)35-32(36-30)22-2-7-25(8-3-22)37-14-16-40-17-15-37/h2-3,6-8,11-13,18,20-21,26,38H,4-5,9-10,14-17H2,1H3,(H,35,36)
InChIKeyCIBPFAJPRIGZBC-UHFFFAOYSA-N
MW551.65 g/mol
LogP4.89
Rot. Bonds7

About 2-[4-(2-hydroxypropanoyl)cyclohexyl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-c]pyridin-4-yl]benzonitrile

2-[4-(2-hydroxypropanoyl)cyclohexyl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-c]pyridin-4-yl]benzonitrile (PubChem CID 118552176) has the molecular formula C32H33N5O4 and a molecular weight of 551.65 g/mol. Its IUPAC name is 2-[4-(2-hydroxypropanoyl)cyclohexyl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-c]pyridin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-(2-hydroxypropanoyl)cyclohexyl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-c]pyridin-4-yl]benzonitrile
PubChem CID118552176
Molecular FormulaC32H33N5O4
Molecular Weight551.65 g/mol
Exact Mass551.25
IUPAC Name2-[4-(2-hydroxypropanoyl)cyclohexyl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-c]pyridin-4-yl]benzonitrile
SMILESCC(O)C(=O)C1CCC(Oc2ccc(-c3nccc4[nH]c(-c5ccc(N6CCOCC6)cc5)nc34)cc2C#N)CC1
InChIInChI=1S/C32H33N5O4/c1-20(38)31(39)21-4-9-26(10-5-21)41-28-11-6-23(18-24(28)19-33)29-30-27(12-13-34-29)35-32(36-30)22-2-7-25(8-3-22)37-14-16-40-17-15-37/h2-3,6-8,11-13,18,20-21,26,38H,4-5,9-10,14-17H2,1H3,(H,35,36)
InChIKeyCIBPFAJPRIGZBC-UHFFFAOYSA-N
XLogP4.89
TPSA124.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.65
LogP ≤ 54.89
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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Related Compounds

5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-imidazo[4,5-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 118551996
2-[(3R)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile
CID 118537407
2-(1,1-dioxothian-4-yl)oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile
CID 118551882
formaldehyde;2-(1-methylpiperidin-4-yl)oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile
CID 144973124
2-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile
CID 118537640
tert-butyl (3R)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenoxy]pyrrolidine-1-carboxylate
CID 118537516
2-(1-methylsulfonylpiperidin-4-yl)oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile
CID 146934938
5-[2-(4-morpholin-4-ylphenyl)furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile
CID 71679191
tert-butyl 4-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]piperidine-1-carboxylate
CID 118537641
2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]benzonitrile
CID 70873736
6-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-3-(oxan-4-yloxy)pyridine-2-carbonitrile
CID 118537683
5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-piperidin-4-yloxybenzonitrile
CID 118537451

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-hydroxypropanoyl)cyclohexyl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-c]pyridin-4-yl]benzonitrile?
The IUPAC name of 2-[4-(2-hydroxypropanoyl)cyclohexyl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-c]pyridin-4-yl]benzonitrile (CID 118552176) is 2-[4-(2-hydroxypropanoyl)cyclohexyl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-c]pyridin-4-yl]benzonitrile.
What is the SMILES notation for 2-[4-(2-hydroxypropanoyl)cyclohexyl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-c]pyridin-4-yl]benzonitrile?
The canonical SMILES for 2-[4-(2-hydroxypropanoyl)cyclohexyl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-c]pyridin-4-yl]benzonitrile is CC(O)C(=O)C1CCC(Oc2ccc(-c3nccc4[nH]c(-c5ccc(N6CCOCC6)cc5)nc34)cc2C#N)CC1.
What is the InChIKey of 2-[4-(2-hydroxypropanoyl)cyclohexyl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-c]pyridin-4-yl]benzonitrile?
The InChIKey is CIBPFAJPRIGZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O4/c1-20(38)31(39)21-4-9-26(10-5-21)41-28-11-6-23(18-24(28)19-33)29-30-27(12-13-34-29)35-32(36-30)22-2-7-25(8-3-22)37-14-16-40-17-15-37/h2-3,6-8,11-13,18,20-21,26,38H,4-5,9-10,14-17H2,1H3,(H,35,36).
What are the key properties of 2-[4-(2-hydroxypropanoyl)cyclohexyl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-c]pyridin-4-yl]benzonitrile?
2-[4-(2-hydroxypropanoyl)cyclohexyl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-c]pyridin-4-yl]benzonitrile has a molecular weight of 551.65 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxypropanoyl)cyclohexyl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-c]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 118552176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).