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

C14H26N2OS — CID 107033002

IUPAC3-methyl-1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-sulfanylbutan-1-one
SMILESCC(C)C(S)C(=O)N1CCC2C(CCCN2C)C1
InChIInChI=1S/C14H26N2OS/c1-10(2)13(18)14(17)16-8-6-12-11(9-16)5-4-7-15(12)3/h10-13,18H,4-9H2,1-3H3
InChIKeyCLNHGFVGOSEXNQ-UHFFFAOYSA-N
MW270.44 g/mol
LogP1.88
Rot. Bonds2

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

3-methyl-1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-sulfanylbutan-1-one (PubChem CID 107033002) has the molecular formula C14H26N2OS and a molecular weight of 270.44 g/mol. Its IUPAC name is 3-methyl-1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-sulfanylbutan-1-one.

Molecular Properties

Compound Name3-methyl-1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-sulfanylbutan-1-one
PubChem CID107033002
Molecular FormulaC14H26N2OS
Molecular Weight270.44 g/mol
Exact Mass270.18
IUPAC Name3-methyl-1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-sulfanylbutan-1-one
SMILESCC(C)C(S)C(=O)N1CCC2C(CCCN2C)C1
InChIInChI=1S/C14H26N2OS/c1-10(2)13(18)14(17)16-8-6-12-11(9-16)5-4-7-15(12)3/h10-13,18H,4-9H2,1-3H3
InChIKeyCLNHGFVGOSEXNQ-UHFFFAOYSA-N
XLogP1.88
TPSA23.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.44
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propan-1-one
CID 81199953
(2R)-2-amino-1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propan-1-one;hydrochloride
CID 120873110
2-chloro-2-fluoro-1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethanone
CID 167816390
1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethanone
CID 73102563
(2R)-2-amino-1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)butan-1-one
CID 81199957
1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-propan-2-yloxyethanone
CID 112700457
(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-(3-methylpiperidin-1-yl)methanone
CID 116656880
3-amino-2,2,3-trimethyl-1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)butan-1-one
CID 81199173
1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)butane-1,3-dione
CID 81200263
1-methyl-N'-propan-2-yl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboximidamide
CID 81199983
2-(cyclopropylmethylamino)-1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethanone
CID 81200466
5-amino-4-methyl-1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pentan-1-one
CID 82689255

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-sulfanylbutan-1-one?
The IUPAC name of 3-methyl-1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-sulfanylbutan-1-one (CID 107033002) is 3-methyl-1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-sulfanylbutan-1-one.
What is the SMILES notation for 3-methyl-1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-sulfanylbutan-1-one?
The canonical SMILES for 3-methyl-1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-sulfanylbutan-1-one is CC(C)C(S)C(=O)N1CCC2C(CCCN2C)C1.
What is the InChIKey of 3-methyl-1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-sulfanylbutan-1-one?
The InChIKey is CLNHGFVGOSEXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2OS/c1-10(2)13(18)14(17)16-8-6-12-11(9-16)5-4-7-15(12)3/h10-13,18H,4-9H2,1-3H3.
What are the key properties of 3-methyl-1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-sulfanylbutan-1-one?
3-methyl-1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-sulfanylbutan-1-one has a molecular weight of 270.44 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-sulfanylbutan-1-one is sourced from PubChem (CID 107033002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).