3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-methyl-6-thiophen-3-yl-3-pyridinyl)methanone

C18H21N3OS — CID 119635243

IUPAC3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-methyl-6-thiophen-3-yl-3-pyridinyl)methanone
SMILESCc1nc(-c2ccsc2)ccc1C(=O)N1CCC2CCC(C1)N2
InChIInChI=1S/C18H21N3OS/c1-12-16(4-5-17(19-12)13-7-9-23-11-13)18(22)21-8-6-14-2-3-15(10-21)20-14/h4-5,7,9,11,14-15,20H,2-3,6,8,10H2,1H3
InChIKeyYLOZVYPGDCWXEI-UHFFFAOYSA-N
MW327.45 g/mol
LogP3.09
Rot. Bonds2

About 3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-methyl-6-thiophen-3-yl-3-pyridinyl)methanone

3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-methyl-6-thiophen-3-yl-3-pyridinyl)methanone (PubChem CID 119635243) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is 3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-methyl-6-thiophen-3-yl-3-pyridinyl)methanone.

Molecular Properties

Compound Name3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-methyl-6-thiophen-3-yl-3-pyridinyl)methanone
PubChem CID119635243
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-methyl-6-thiophen-3-yl-3-pyridinyl)methanone
SMILESCc1nc(-c2ccsc2)ccc1C(=O)N1CCC2CCC(C1)N2
InChIInChI=1S/C18H21N3OS/c1-12-16(4-5-17(19-12)13-7-9-23-11-13)18(22)21-8-6-14-2-3-15(10-21)20-14/h4-5,7,9,11,14-15,20H,2-3,6,8,10H2,1H3
InChIKeyYLOZVYPGDCWXEI-UHFFFAOYSA-N
XLogP3.09
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-methyl-6-thiophen-3-yl-3-pyridinyl)methanone?
The IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-methyl-6-thiophen-3-yl-3-pyridinyl)methanone (CID 119635243) is 3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-methyl-6-thiophen-3-yl-3-pyridinyl)methanone.
What is the SMILES notation for 3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-methyl-6-thiophen-3-yl-3-pyridinyl)methanone?
The canonical SMILES for 3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-methyl-6-thiophen-3-yl-3-pyridinyl)methanone is Cc1nc(-c2ccsc2)ccc1C(=O)N1CCC2CCC(C1)N2.
What is the InChIKey of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-methyl-6-thiophen-3-yl-3-pyridinyl)methanone?
The InChIKey is YLOZVYPGDCWXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS/c1-12-16(4-5-17(19-12)13-7-9-23-11-13)18(22)21-8-6-14-2-3-15(10-21)20-14/h4-5,7,9,11,14-15,20H,2-3,6,8,10H2,1H3.
What are the key properties of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-methyl-6-thiophen-3-yl-3-pyridinyl)methanone?
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-methyl-6-thiophen-3-yl-3-pyridinyl)methanone has a molecular weight of 327.45 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-methyl-6-thiophen-3-yl-3-pyridinyl)methanone is sourced from PubChem (CID 119635243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).