[4-(hydroxymethyl)piperidin-1-yl]-(7-methylsulfonyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methanone

C16H23N3O4S — CID 112531750

IUPAC[4-(hydroxymethyl)piperidin-1-yl]-(7-methylsulfonyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methanone
SMILESCS(=O)(=O)N1CCc2c(cncc2C(=O)N2CCC(CO)CC2)C1
InChIInChI=1S/C16H23N3O4S/c1-24(22,23)19-7-4-14-13(10-19)8-17-9-15(14)16(21)18-5-2-12(11-20)3-6-18/h8-9,12,20H,2-7,10-11H2,1H3
InChIKeyJYXBFOVZZLOXLA-UHFFFAOYSA-N
MW353.44 g/mol
LogP0.24
Rot. Bonds3

About [4-(hydroxymethyl)piperidin-1-yl]-(7-methylsulfonyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methanone

[4-(hydroxymethyl)piperidin-1-yl]-(7-methylsulfonyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methanone (PubChem CID 112531750) has the molecular formula C16H23N3O4S and a molecular weight of 353.44 g/mol. Its IUPAC name is [4-(hydroxymethyl)piperidin-1-yl]-(7-methylsulfonyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methanone.

Molecular Properties

Compound Name[4-(hydroxymethyl)piperidin-1-yl]-(7-methylsulfonyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methanone
PubChem CID112531750
Molecular FormulaC16H23N3O4S
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC Name[4-(hydroxymethyl)piperidin-1-yl]-(7-methylsulfonyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methanone
SMILESCS(=O)(=O)N1CCc2c(cncc2C(=O)N2CCC(CO)CC2)C1
InChIInChI=1S/C16H23N3O4S/c1-24(22,23)19-7-4-14-13(10-19)8-17-9-15(14)16(21)18-5-2-12(11-20)3-6-18/h8-9,12,20H,2-7,10-11H2,1H3
InChIKeyJYXBFOVZZLOXLA-UHFFFAOYSA-N
XLogP0.24
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)piperidin-1-yl]-(7-methylsulfonyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methanone?
The IUPAC name of [4-(hydroxymethyl)piperidin-1-yl]-(7-methylsulfonyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methanone (CID 112531750) is [4-(hydroxymethyl)piperidin-1-yl]-(7-methylsulfonyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methanone.
What is the SMILES notation for [4-(hydroxymethyl)piperidin-1-yl]-(7-methylsulfonyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methanone?
The canonical SMILES for [4-(hydroxymethyl)piperidin-1-yl]-(7-methylsulfonyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methanone is CS(=O)(=O)N1CCc2c(cncc2C(=O)N2CCC(CO)CC2)C1.
What is the InChIKey of [4-(hydroxymethyl)piperidin-1-yl]-(7-methylsulfonyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methanone?
The InChIKey is JYXBFOVZZLOXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4S/c1-24(22,23)19-7-4-14-13(10-19)8-17-9-15(14)16(21)18-5-2-12(11-20)3-6-18/h8-9,12,20H,2-7,10-11H2,1H3.
What are the key properties of [4-(hydroxymethyl)piperidin-1-yl]-(7-methylsulfonyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methanone?
[4-(hydroxymethyl)piperidin-1-yl]-(7-methylsulfonyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methanone has a molecular weight of 353.44 g/mol, XLogP of 0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)piperidin-1-yl]-(7-methylsulfonyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methanone is sourced from PubChem (CID 112531750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).