1-[1-(4-methoxy-2,6-dimethylcyclohexa-1,5-dien-1-yl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carbonitrile

C25H32N4O — CID 71196093

IUPAC1-[1-(4-methoxy-2,6-dimethylcyclohexa-1,5-dien-1-yl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carbonitrile
SMILESCOC1C=C(C)C(n2c(C)c(C)c3c(N4CCC(C#N)CC4)cc(C)nc32)=C(C)C1
InChIInChI=1S/C25H32N4O/c1-15-11-21(30-6)12-16(2)24(15)29-19(5)18(4)23-22(13-17(3)27-25(23)29)28-9-7-20(14-26)8-10-28/h11,13,20-21H,7-10,12H2,1-6H3
InChIKeyOSYRHRHTEAFXMZ-UHFFFAOYSA-N
MW404.56 g/mol
LogP5.30
Rot. Bonds3

About 1-[1-(4-methoxy-2,6-dimethylcyclohexa-1,5-dien-1-yl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carbonitrile

1-[1-(4-methoxy-2,6-dimethylcyclohexa-1,5-dien-1-yl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carbonitrile (PubChem CID 71196093) has the molecular formula C25H32N4O and a molecular weight of 404.56 g/mol. Its IUPAC name is 1-[1-(4-methoxy-2,6-dimethylcyclohexa-1,5-dien-1-yl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[1-(4-methoxy-2,6-dimethylcyclohexa-1,5-dien-1-yl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carbonitrile
PubChem CID71196093
Molecular FormulaC25H32N4O
Molecular Weight404.56 g/mol
Exact Mass404.26
IUPAC Name1-[1-(4-methoxy-2,6-dimethylcyclohexa-1,5-dien-1-yl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carbonitrile
SMILESCOC1C=C(C)C(n2c(C)c(C)c3c(N4CCC(C#N)CC4)cc(C)nc32)=C(C)C1
InChIInChI=1S/C25H32N4O/c1-15-11-21(30-6)12-16(2)24(15)29-19(5)18(4)23-22(13-17(3)27-25(23)29)28-9-7-20(14-26)8-10-28/h11,13,20-21H,7-10,12H2,1-6H3
InChIKeyOSYRHRHTEAFXMZ-UHFFFAOYSA-N
XLogP5.30
TPSA54.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.56
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[1-(4-methoxy-2,6-dimethylcyclohexa-1,5-dien-1-yl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carbonitrile with MolForge

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Related Compounds

1-(3-Isopropoxy-propyl)-7-methyl-5-(1-propyl-butyl)-1,3,4,5-tetrahydro-1,5,8-triaza-acenaphthylene
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CID 10385563
2-[1-[2,5,6-Trimethyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetonitrile
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4-[4-(3-Methoxypropyl)piperidin-1-yl]-2,5,6-trimethyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidine
CID 71196230
CID 88934422
CID 88934422
CID 89194975
CID 89194975
CID 89195022
CID 89195022
CID 89195024
CID 89195024
2-Methyl-2-[2-(2-propan-2-yloxypyrimidin-5-yl)-5-pyridin-2-ylpyrrolo[2,3-b]pyridin-1-yl]propanenitrile
CID 129186825
4-amino-2-[(2R)-pentan-2-yl]oxy-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
CID 146187715
4-amino-2-[(2S)-pentan-2-yl]oxy-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methoxy-2,6-dimethylcyclohexa-1,5-dien-1-yl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carbonitrile?
The IUPAC name of 1-[1-(4-methoxy-2,6-dimethylcyclohexa-1,5-dien-1-yl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carbonitrile (CID 71196093) is 1-[1-(4-methoxy-2,6-dimethylcyclohexa-1,5-dien-1-yl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[1-(4-methoxy-2,6-dimethylcyclohexa-1,5-dien-1-yl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[1-(4-methoxy-2,6-dimethylcyclohexa-1,5-dien-1-yl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carbonitrile is COC1C=C(C)C(n2c(C)c(C)c3c(N4CCC(C#N)CC4)cc(C)nc32)=C(C)C1.
What is the InChIKey of 1-[1-(4-methoxy-2,6-dimethylcyclohexa-1,5-dien-1-yl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carbonitrile?
The InChIKey is OSYRHRHTEAFXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O/c1-15-11-21(30-6)12-16(2)24(15)29-19(5)18(4)23-22(13-17(3)27-25(23)29)28-9-7-20(14-26)8-10-28/h11,13,20-21H,7-10,12H2,1-6H3.
What are the key properties of 1-[1-(4-methoxy-2,6-dimethylcyclohexa-1,5-dien-1-yl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carbonitrile?
1-[1-(4-methoxy-2,6-dimethylcyclohexa-1,5-dien-1-yl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carbonitrile has a molecular weight of 404.56 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methoxy-2,6-dimethylcyclohexa-1,5-dien-1-yl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carbonitrile is sourced from PubChem (CID 71196093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).