[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-(2-methylsulfanyl-3-pyridinyl)methanone

C15H21N3OS — CID 146042324

IUPAC[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
SMILESCSc1ncccc1C(=O)N1CC[C@@H]2NCCC[C@@H]2C1
InChIInChI=1S/C15H21N3OS/c1-20-14-12(5-3-8-17-14)15(19)18-9-6-13-11(10-18)4-2-7-16-13/h3,5,8,11,13,16H,2,4,6-7,9-10H2,1H3/t11-,13+/m1/s1
InChIKeyQRHDBTJNYNOVIO-YPMHNXCESA-N
MW291.42 g/mol
LogP2.02
Rot. Bonds2

About [(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-(2-methylsulfanyl-3-pyridinyl)methanone

[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-(2-methylsulfanyl-3-pyridinyl)methanone (PubChem CID 146042324) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is [(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-(2-methylsulfanyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
PubChem CID146042324
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC Name[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
SMILESCSc1ncccc1C(=O)N1CC[C@@H]2NCCC[C@@H]2C1
InChIInChI=1S/C15H21N3OS/c1-20-14-12(5-3-8-17-14)15(19)18-9-6-13-11(10-18)4-2-7-16-13/h3,5,8,11,13,16H,2,4,6-7,9-10H2,1H3/t11-,13+/m1/s1
InChIKeyQRHDBTJNYNOVIO-YPMHNXCESA-N
XLogP2.02
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-(2-methylsulfanyl-3-pyridinyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-(2-methylsulfanyl-3-pyridinyl)methanone?
The IUPAC name of [(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-(2-methylsulfanyl-3-pyridinyl)methanone (CID 146042324) is [(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-(2-methylsulfanyl-3-pyridinyl)methanone.
What is the SMILES notation for [(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-(2-methylsulfanyl-3-pyridinyl)methanone?
The canonical SMILES for [(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-(2-methylsulfanyl-3-pyridinyl)methanone is CSc1ncccc1C(=O)N1CC[C@@H]2NCCC[C@@H]2C1.
What is the InChIKey of [(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-(2-methylsulfanyl-3-pyridinyl)methanone?
The InChIKey is QRHDBTJNYNOVIO-YPMHNXCESA-N. The full InChI is InChI=1S/C15H21N3OS/c1-20-14-12(5-3-8-17-14)15(19)18-9-6-13-11(10-18)4-2-7-16-13/h3,5,8,11,13,16H,2,4,6-7,9-10H2,1H3/t11-,13+/m1/s1.
What are the key properties of [(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-(2-methylsulfanyl-3-pyridinyl)methanone?
[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-(2-methylsulfanyl-3-pyridinyl)methanone has a molecular weight of 291.42 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-(2-methylsulfanyl-3-pyridinyl)methanone is sourced from PubChem (CID 146042324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).