4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1,1-dioxothiolan-3-ol

C13H24N2O3S — CID 114286773

IUPAC4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1,1-dioxothiolan-3-ol
SMILESCN1CCCC2CN(C3CS(=O)(=O)CC3O)CCC21
InChIInChI=1S/C13H24N2O3S/c1-14-5-2-3-10-7-15(6-4-11(10)14)12-8-19(17,18)9-13(12)16/h10-13,16H,2-9H2,1H3
InChIKeyPPRAYTPSAJZMIL-UHFFFAOYSA-N
MW288.41 g/mol
LogP-0.44
Rot. Bonds1

About 4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1,1-dioxothiolan-3-ol

4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1,1-dioxothiolan-3-ol (PubChem CID 114286773) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is 4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1,1-dioxothiolan-3-ol
PubChem CID114286773
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Name4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1,1-dioxothiolan-3-ol
SMILESCN1CCCC2CN(C3CS(=O)(=O)CC3O)CCC21
InChIInChI=1S/C13H24N2O3S/c1-14-5-2-3-10-7-15(6-4-11(10)14)12-8-19(17,18)9-13(12)16/h10-13,16H,2-9H2,1H3
InChIKeyPPRAYTPSAJZMIL-UHFFFAOYSA-N
XLogP-0.44
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1,1-dioxothiolan-3-ol with MolForge

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Related Compounds

4-(3-methylpyrrolidin-1-yl)-1,1-dioxothiolan-3-ol
CID 61224263
3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)cyclopentan-1-ol
CID 81198941
1,1-dioxo-4-(3-piperidin-1-ylpyrrolidin-1-yl)thiolan-3-ol
CID 63170950
1,1-dioxo-4-(3-propan-2-ylpyrrolidin-1-yl)thiolan-3-ol
CID 115688453
3,5-dimethyl-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)cyclohexan-1-ol
CID 81198795
2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)cyclopentane-1-carboxylic acid
CID 81206109
(3S,4S)-4-(aziridin-1-yl)-1,1-dioxothiolan-3-ol
CID 6357828
4-(4-cyclopentylpiperazin-1-yl)-1,1-dioxothiolan-3-ol
CID 60968587
1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethanone
CID 73102563
3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)cyclobutan-1-amine
CID 81205762
2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)cyclohexan-1-one
CID 81200101
1-(4-hydroxy-1,1-dioxothiolan-3-yl)piperidine-4-carboxamide
CID 60666013

Frequently Asked Questions

What is the IUPAC name of 4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1,1-dioxothiolan-3-ol (CID 114286773) is 4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1,1-dioxothiolan-3-ol is CN1CCCC2CN(C3CS(=O)(=O)CC3O)CCC21.
What is the InChIKey of 4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1,1-dioxothiolan-3-ol?
The InChIKey is PPRAYTPSAJZMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3S/c1-14-5-2-3-10-7-15(6-4-11(10)14)12-8-19(17,18)9-13(12)16/h10-13,16H,2-9H2,1H3.
What are the key properties of 4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1,1-dioxothiolan-3-ol?
4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1,1-dioxothiolan-3-ol has a molecular weight of 288.41 g/mol, XLogP of -0.44, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 114286773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).