2-[3-cyano-4-(2-methyl-4-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]-2-methylpropanoic acid

C21H23N3O2 — CID 118589122

IUPAC2-[3-cyano-4-(2-methyl-4-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]-2-methylpropanoic acid
SMILESCc1cc(-c2c(C#N)c(C(C)(C)C(=O)O)nc3c2CCCCC3)ccn1
InChIInChI=1S/C21H23N3O2/c1-13-11-14(9-10-23-13)18-15-7-5-4-6-8-17(15)24-19(16(18)12-22)21(2,3)20(25)26/h9-11H,4-8H2,1-3H3,(H,25,26)
InChIKeyDLUGVIWIESYTML-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.95
Rot. Bonds3

About 2-[3-cyano-4-(2-methyl-4-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]-2-methylpropanoic acid

2-[3-cyano-4-(2-methyl-4-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]-2-methylpropanoic acid (PubChem CID 118589122) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 2-[3-cyano-4-(2-methyl-4-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-cyano-4-(2-methyl-4-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]-2-methylpropanoic acid
PubChem CID118589122
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name2-[3-cyano-4-(2-methyl-4-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]-2-methylpropanoic acid
SMILESCc1cc(-c2c(C#N)c(C(C)(C)C(=O)O)nc3c2CCCCC3)ccn1
InChIInChI=1S/C21H23N3O2/c1-13-11-14(9-10-23-13)18-15-7-5-4-6-8-17(15)24-19(16(18)12-22)21(2,3)20(25)26/h9-11H,4-8H2,1-3H3,(H,25,26)
InChIKeyDLUGVIWIESYTML-UHFFFAOYSA-N
XLogP3.95
TPSA86.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-cyano-4-(2-methyl-4-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]-2-methylpropanoic acid with MolForge

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Related Compounds

(+/-)-threo-N-(2-Methylpyridine)methylphenidate
CID 52943483
(+/-)-threo-N-(4-Methylpyridine)methylphenidate
CID 52950138
(RS)-phenyl-pyridin-2-yl-acetic acid methyl ester
CID 3346835
Ethyl 2-(3-cyanopyridin-2-yl)acetate
CID 13050105
4-(4'-Methyl-[2,2'-bipyridin]-4-yl)butanoic acid
CID 14381089
(5-Phenylpyridin-2-yl)acetic acid
CID 46315099
Brn 0494405
CID 3040821
2-Methyl-2-(4-methylpyridin-2-yl) propanoic acid
CID 66603503
2-(3-Methylpyridin-2-yl)acetic acid hydrochloride
CID 75531178
2-(6-Cyanopyridin-3-yl)acetic acid
CID 83873061
Methyl 2-(5-cyanopyridin-2-yl)acetate
CID 86719111
Ethyl 2-methyl-2-(4-methylpyridin-2-yl)propanoate
CID 121003044

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-(2-methyl-4-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[3-cyano-4-(2-methyl-4-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]-2-methylpropanoic acid (CID 118589122) is 2-[3-cyano-4-(2-methyl-4-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-cyano-4-(2-methyl-4-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-cyano-4-(2-methyl-4-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]-2-methylpropanoic acid is Cc1cc(-c2c(C#N)c(C(C)(C)C(=O)O)nc3c2CCCCC3)ccn1.
What is the InChIKey of 2-[3-cyano-4-(2-methyl-4-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]-2-methylpropanoic acid?
The InChIKey is DLUGVIWIESYTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-13-11-14(9-10-23-13)18-15-7-5-4-6-8-17(15)24-19(16(18)12-22)21(2,3)20(25)26/h9-11H,4-8H2,1-3H3,(H,25,26).
What are the key properties of 2-[3-cyano-4-(2-methyl-4-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]-2-methylpropanoic acid?
2-[3-cyano-4-(2-methyl-4-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]-2-methylpropanoic acid has a molecular weight of 349.43 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-(2-methyl-4-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]-2-methylpropanoic acid is sourced from PubChem (CID 118589122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).