2-cyclopentyl-4-(6-methoxy-2-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile

C22H25N3O — CID 90042990

IUPAC2-cyclopentyl-4-(6-methoxy-2-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
SMILESCOc1cccc(-c2c(C#N)c(C3CCCC3)nc3c2CCCCC3)n1
InChIInChI=1S/C22H25N3O/c1-26-20-13-7-12-19(24-20)21-16-10-3-2-4-11-18(16)25-22(17(21)14-23)15-8-5-6-9-15/h7,12-13,15H,2-6,8-11H2,1H3
InChIKeyIAWCEXAPGGHZMA-UHFFFAOYSA-N
MW347.46 g/mol
LogP4.95
Rot. Bonds3

About 2-cyclopentyl-4-(6-methoxy-2-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile

2-cyclopentyl-4-(6-methoxy-2-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile (PubChem CID 90042990) has the molecular formula C22H25N3O and a molecular weight of 347.46 g/mol. Its IUPAC name is 2-cyclopentyl-4-(6-methoxy-2-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-cyclopentyl-4-(6-methoxy-2-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
PubChem CID90042990
Molecular FormulaC22H25N3O
Molecular Weight347.46 g/mol
Exact Mass347.20
IUPAC Name2-cyclopentyl-4-(6-methoxy-2-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
SMILESCOc1cccc(-c2c(C#N)c(C3CCCC3)nc3c2CCCCC3)n1
InChIInChI=1S/C22H25N3O/c1-26-20-13-7-12-19(24-20)21-16-10-3-2-4-11-18(16)25-22(17(21)14-23)15-8-5-6-9-15/h7,12-13,15H,2-6,8-11H2,1H3
InChIKeyIAWCEXAPGGHZMA-UHFFFAOYSA-N
XLogP4.95
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-4-(6-methoxy-2-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?
The IUPAC name of 2-cyclopentyl-4-(6-methoxy-2-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile (CID 90042990) is 2-cyclopentyl-4-(6-methoxy-2-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile.
What is the SMILES notation for 2-cyclopentyl-4-(6-methoxy-2-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?
The canonical SMILES for 2-cyclopentyl-4-(6-methoxy-2-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile is COc1cccc(-c2c(C#N)c(C3CCCC3)nc3c2CCCCC3)n1.
What is the InChIKey of 2-cyclopentyl-4-(6-methoxy-2-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?
The InChIKey is IAWCEXAPGGHZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O/c1-26-20-13-7-12-19(24-20)21-16-10-3-2-4-11-18(16)25-22(17(21)14-23)15-8-5-6-9-15/h7,12-13,15H,2-6,8-11H2,1H3.
What are the key properties of 2-cyclopentyl-4-(6-methoxy-2-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?
2-cyclopentyl-4-(6-methoxy-2-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile has a molecular weight of 347.46 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-4-(6-methoxy-2-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile is sourced from PubChem (CID 90042990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).