2-[(1-methylsulfonylpyrrolidin-3-yl)methoxy]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile

C17H23N3O3S — CID 167988163

IUPAC2-[(1-methylsulfonylpyrrolidin-3-yl)methoxy]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
SMILESCS(=O)(=O)N1CCC(COc2nc3c(cc2C#N)CCCCC3)C1
InChIInChI=1S/C17H23N3O3S/c1-24(21,22)20-8-7-13(11-20)12-23-17-15(10-18)9-14-5-3-2-4-6-16(14)19-17/h9,13H,2-8,11-12H2,1H3
InChIKeyGMZXKEKJFWKCMA-UHFFFAOYSA-N
MW349.46 g/mol
LogP1.88
Rot. Bonds4

About 2-[(1-methylsulfonylpyrrolidin-3-yl)methoxy]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile

2-[(1-methylsulfonylpyrrolidin-3-yl)methoxy]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile (PubChem CID 167988163) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is 2-[(1-methylsulfonylpyrrolidin-3-yl)methoxy]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(1-methylsulfonylpyrrolidin-3-yl)methoxy]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
PubChem CID167988163
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name2-[(1-methylsulfonylpyrrolidin-3-yl)methoxy]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
SMILESCS(=O)(=O)N1CCC(COc2nc3c(cc2C#N)CCCCC3)C1
InChIInChI=1S/C17H23N3O3S/c1-24(21,22)20-8-7-13(11-20)12-23-17-15(10-18)9-14-5-3-2-4-6-16(14)19-17/h9,13H,2-8,11-12H2,1H3
InChIKeyGMZXKEKJFWKCMA-UHFFFAOYSA-N
XLogP1.88
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylsulfonylpyrrolidin-3-yl)methoxy]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?
The IUPAC name of 2-[(1-methylsulfonylpyrrolidin-3-yl)methoxy]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile (CID 167988163) is 2-[(1-methylsulfonylpyrrolidin-3-yl)methoxy]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(1-methylsulfonylpyrrolidin-3-yl)methoxy]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?
The canonical SMILES for 2-[(1-methylsulfonylpyrrolidin-3-yl)methoxy]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile is CS(=O)(=O)N1CCC(COc2nc3c(cc2C#N)CCCCC3)C1.
What is the InChIKey of 2-[(1-methylsulfonylpyrrolidin-3-yl)methoxy]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?
The InChIKey is GMZXKEKJFWKCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-24(21,22)20-8-7-13(11-20)12-23-17-15(10-18)9-14-5-3-2-4-6-16(14)19-17/h9,13H,2-8,11-12H2,1H3.
What are the key properties of 2-[(1-methylsulfonylpyrrolidin-3-yl)methoxy]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?
2-[(1-methylsulfonylpyrrolidin-3-yl)methoxy]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile has a molecular weight of 349.46 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylsulfonylpyrrolidin-3-yl)methoxy]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile is sourced from PubChem (CID 167988163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).