N-butoxy-4-[(4-piperidin-4-ylpyrrolo[2,3-b]pyridin-1-yl)methyl]benzamide

C24H30N4O2 — CID 118148391

IUPACN-butoxy-4-[(4-piperidin-4-ylpyrrolo[2,3-b]pyridin-1-yl)methyl]benzamide
SMILESCCCCONC(=O)c1ccc(Cn2ccc3c(C4CCNCC4)ccnc32)cc1
InChIInChI=1S/C24H30N4O2/c1-2-3-16-30-27-24(29)20-6-4-18(5-7-20)17-28-15-11-22-21(10-14-26-23(22)28)19-8-12-25-13-9-19/h4-7,10-11,14-15,19,25H,2-3,8-9,12-13,16-17H2,1H3,(H,27,29)
InChIKeyXUIXUFPDBJGVPE-UHFFFAOYSA-N
MW406.53 g/mol
LogP4.01
Rot. Bonds8

About N-butoxy-4-[(4-piperidin-4-ylpyrrolo[2,3-b]pyridin-1-yl)methyl]benzamide

N-butoxy-4-[(4-piperidin-4-ylpyrrolo[2,3-b]pyridin-1-yl)methyl]benzamide (PubChem CID 118148391) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is N-butoxy-4-[(4-piperidin-4-ylpyrrolo[2,3-b]pyridin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-butoxy-4-[(4-piperidin-4-ylpyrrolo[2,3-b]pyridin-1-yl)methyl]benzamide
PubChem CID118148391
Molecular FormulaC24H30N4O2
Molecular Weight406.53 g/mol
Exact Mass406.24
IUPAC NameN-butoxy-4-[(4-piperidin-4-ylpyrrolo[2,3-b]pyridin-1-yl)methyl]benzamide
SMILESCCCCONC(=O)c1ccc(Cn2ccc3c(C4CCNCC4)ccnc32)cc1
InChIInChI=1S/C24H30N4O2/c1-2-3-16-30-27-24(29)20-6-4-18(5-7-20)17-28-15-11-22-21(10-14-26-23(22)28)19-8-12-25-13-9-19/h4-7,10-11,14-15,19,25H,2-3,8-9,12-13,16-17H2,1H3,(H,27,29)
InChIKeyXUIXUFPDBJGVPE-UHFFFAOYSA-N
XLogP4.01
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-[4-[1-[[4-(phenylmethoxycarbamoyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]acetate
CID 122584732
4-[[4-[1-(2-fluoro-2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide
CID 118148197
methyl 4-[[4-[4-[[4-(2-oxoethyl)phenyl]methyl]cyclohexyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
CID 129128707
4-[[4-(1-benzyl-2,6-dimethylpiperidin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide
CID 123598561
N-hydroxy-4-[[4-[1-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide
CID 122584706
methyl 4-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
CID 122584836
methyl 4-[[4-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
CID 122584848
methyl 4-[(6-piperidin-4-ylpyrrolo[2,3-b]pyridin-1-yl)methyl]benzoate
CID 118148213
methyl 4-[[4-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate;hydrochloride
CID 122584751
4-[(4-bromopyrrolo[2,3-b]pyridin-1-yl)methyl]benzoic acid
CID 118140132
methyl 4-[[4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
CID 122584776
4-pentoxy-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119453192

Frequently Asked Questions

What is the IUPAC name of N-butoxy-4-[(4-piperidin-4-ylpyrrolo[2,3-b]pyridin-1-yl)methyl]benzamide?
The IUPAC name of N-butoxy-4-[(4-piperidin-4-ylpyrrolo[2,3-b]pyridin-1-yl)methyl]benzamide (CID 118148391) is N-butoxy-4-[(4-piperidin-4-ylpyrrolo[2,3-b]pyridin-1-yl)methyl]benzamide.
What is the SMILES notation for N-butoxy-4-[(4-piperidin-4-ylpyrrolo[2,3-b]pyridin-1-yl)methyl]benzamide?
The canonical SMILES for N-butoxy-4-[(4-piperidin-4-ylpyrrolo[2,3-b]pyridin-1-yl)methyl]benzamide is CCCCONC(=O)c1ccc(Cn2ccc3c(C4CCNCC4)ccnc32)cc1.
What is the InChIKey of N-butoxy-4-[(4-piperidin-4-ylpyrrolo[2,3-b]pyridin-1-yl)methyl]benzamide?
The InChIKey is XUIXUFPDBJGVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2/c1-2-3-16-30-27-24(29)20-6-4-18(5-7-20)17-28-15-11-22-21(10-14-26-23(22)28)19-8-12-25-13-9-19/h4-7,10-11,14-15,19,25H,2-3,8-9,12-13,16-17H2,1H3,(H,27,29).
What are the key properties of N-butoxy-4-[(4-piperidin-4-ylpyrrolo[2,3-b]pyridin-1-yl)methyl]benzamide?
N-butoxy-4-[(4-piperidin-4-ylpyrrolo[2,3-b]pyridin-1-yl)methyl]benzamide has a molecular weight of 406.53 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butoxy-4-[(4-piperidin-4-ylpyrrolo[2,3-b]pyridin-1-yl)methyl]benzamide is sourced from PubChem (CID 118148391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).