4-(2-methyl-4-pyridinyl)-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxylic acid

C23H22N2O2 — CID 90042400

IUPAC4-(2-methyl-4-pyridinyl)-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxylic acid
SMILESCc1cc(-c2c3c(nc(-c4ccccc4)c2C(=O)O)CCCCC3)ccn1
InChIInChI=1S/C23H22N2O2/c1-15-14-17(12-13-24-15)20-18-10-6-3-7-11-19(18)25-22(21(20)23(26)27)16-8-4-2-5-9-16/h2,4-5,8-9,12-14H,3,6-7,10-11H2,1H3,(H,26,27)
InChIKeySDHSWKSDLGQKOY-UHFFFAOYSA-N
MW358.44 g/mol
LogP5.09
Rot. Bonds3

About 4-(2-methyl-4-pyridinyl)-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxylic acid

4-(2-methyl-4-pyridinyl)-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxylic acid (PubChem CID 90042400) has the molecular formula C23H22N2O2 and a molecular weight of 358.44 g/mol. Its IUPAC name is 4-(2-methyl-4-pyridinyl)-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-methyl-4-pyridinyl)-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxylic acid
PubChem CID90042400
Molecular FormulaC23H22N2O2
Molecular Weight358.44 g/mol
Exact Mass358.17
IUPAC Name4-(2-methyl-4-pyridinyl)-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxylic acid
SMILESCc1cc(-c2c3c(nc(-c4ccccc4)c2C(=O)O)CCCCC3)ccn1
InChIInChI=1S/C23H22N2O2/c1-15-14-17(12-13-24-15)20-18-10-6-3-7-11-19(18)25-22(21(20)23(26)27)16-8-4-2-5-9-16/h2,4-5,8-9,12-14H,3,6-7,10-11H2,1H3,(H,26,27)
InChIKeySDHSWKSDLGQKOY-UHFFFAOYSA-N
XLogP5.09
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.44
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-4-pyridinyl)-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxylic acid?
The IUPAC name of 4-(2-methyl-4-pyridinyl)-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxylic acid (CID 90042400) is 4-(2-methyl-4-pyridinyl)-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxylic acid.
What is the SMILES notation for 4-(2-methyl-4-pyridinyl)-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxylic acid?
The canonical SMILES for 4-(2-methyl-4-pyridinyl)-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxylic acid is Cc1cc(-c2c3c(nc(-c4ccccc4)c2C(=O)O)CCCCC3)ccn1.
What is the InChIKey of 4-(2-methyl-4-pyridinyl)-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxylic acid?
The InChIKey is SDHSWKSDLGQKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O2/c1-15-14-17(12-13-24-15)20-18-10-6-3-7-11-19(18)25-22(21(20)23(26)27)16-8-4-2-5-9-16/h2,4-5,8-9,12-14H,3,6-7,10-11H2,1H3,(H,26,27).
What are the key properties of 4-(2-methyl-4-pyridinyl)-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxylic acid?
4-(2-methyl-4-pyridinyl)-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxylic acid has a molecular weight of 358.44 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-4-pyridinyl)-2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxylic acid is sourced from PubChem (CID 90042400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).