6-[1-(4-hydroxyphenyl)piperidin-4-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile

C24H27N5O — CID 139425696

IUPAC6-[1-(4-hydroxyphenyl)piperidin-4-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCNC1CC(n2cc(C#N)c3ccc(C4CCN(c5ccc(O)cc5)CC4)nc32)C1
InChIInChI=1S/C24H27N5O/c1-26-18-12-20(13-18)29-15-17(14-25)22-6-7-23(27-24(22)29)16-8-10-28(11-9-16)19-2-4-21(30)5-3-19/h2-7,15-16,18,20,26,30H,8-13H2,1H3
InChIKeyRYEDEGRYHUAPDG-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.92
Rot. Bonds4

About 6-[1-(4-hydroxyphenyl)piperidin-4-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile

6-[1-(4-hydroxyphenyl)piperidin-4-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile (PubChem CID 139425696) has the molecular formula C24H27N5O and a molecular weight of 401.51 g/mol. Its IUPAC name is 6-[1-(4-hydroxyphenyl)piperidin-4-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[1-(4-hydroxyphenyl)piperidin-4-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile
PubChem CID139425696
Molecular FormulaC24H27N5O
Molecular Weight401.51 g/mol
Exact Mass401.22
IUPAC Name6-[1-(4-hydroxyphenyl)piperidin-4-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCNC1CC(n2cc(C#N)c3ccc(C4CCN(c5ccc(O)cc5)CC4)nc32)C1
InChIInChI=1S/C24H27N5O/c1-26-18-12-20(13-18)29-15-17(14-25)22-6-7-23(27-24(22)29)16-8-10-28(11-9-16)19-2-4-21(30)5-3-19/h2-7,15-16,18,20,26,30H,8-13H2,1H3
InChIKeyRYEDEGRYHUAPDG-UHFFFAOYSA-N
XLogP3.92
TPSA77.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-[4-[4-[1-(dimethylamino)ethenyl]phenyl]piperazin-1-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 139425771
4-[4-[3-cyano-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridin-6-yl]piperazin-1-yl]-N,N-dimethylbenzamide
CID 139415925
6-[4-(4-acetyl-3-hydroxyphenyl)piperazin-1-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 139415735
4-[4-[4-[3-cyano-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridin-6-yl]piperazin-1-yl]phenyl]-4-oxobutanoic acid
CID 139415665
6-[4-(4-acetylphenyl)piperazin-1-yl]-5-fluoro-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 139415960
6-[4-(1-acetylpiperidin-4-yl)piperazin-1-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 139415668
6-[(3R)-4-(4-acetylphenyl)-3-methylpiperazin-1-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 139416119
6-[4-[3-cyano-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridin-6-yl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide
CID 139415731
1-[3-(methylamino)cyclobutyl]-6-[4-(1-methylsulfonylpiperidin-4-yl)piperazin-1-yl]pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 139415664
1-[3-(methylamino)cyclobutyl]-6-[4-(4-methylsulfonylphenyl)phenyl]pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 139415970
N,N-dimethyl-1-[3-(methylamino)cyclobutyl]-6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolo[2,3-b]pyridine-3-carboxamide
CID 139410928
1-cyclohexyl-6-(4-methoxyphenyl)pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 56951279

Frequently Asked Questions

What is the IUPAC name of 6-[1-(4-hydroxyphenyl)piperidin-4-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile?
The IUPAC name of 6-[1-(4-hydroxyphenyl)piperidin-4-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile (CID 139425696) is 6-[1-(4-hydroxyphenyl)piperidin-4-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[1-(4-hydroxyphenyl)piperidin-4-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile?
The canonical SMILES for 6-[1-(4-hydroxyphenyl)piperidin-4-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile is CNC1CC(n2cc(C#N)c3ccc(C4CCN(c5ccc(O)cc5)CC4)nc32)C1.
What is the InChIKey of 6-[1-(4-hydroxyphenyl)piperidin-4-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile?
The InChIKey is RYEDEGRYHUAPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O/c1-26-18-12-20(13-18)29-15-17(14-25)22-6-7-23(27-24(22)29)16-8-10-28(11-9-16)19-2-4-21(30)5-3-19/h2-7,15-16,18,20,26,30H,8-13H2,1H3.
What are the key properties of 6-[1-(4-hydroxyphenyl)piperidin-4-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile?
6-[1-(4-hydroxyphenyl)piperidin-4-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile has a molecular weight of 401.51 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(4-hydroxyphenyl)piperidin-4-yl]-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 139425696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).