(4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(2-pyridin-2-ylsulfanylacetyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide

C18H26N4O3S — CID 72933479

IUPAC(4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(2-pyridin-2-ylsulfanylacetyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide
SMILESCN(C)C(=O)N1CC[C@]2(O)CCN(C(=O)CSc3ccccn3)C[C@@H]2C1
InChIInChI=1S/C18H26N4O3S/c1-20(2)17(24)22-10-7-18(25)6-9-21(11-14(18)12-22)16(23)13-26-15-5-3-4-8-19-15/h3-5,8,14,25H,6-7,9-13H2,1-2H3/t14-,18-/m1/s1
InChIKeyMFPSEGDNHFHMPI-RDTXWAMCSA-N
MW378.50 g/mol
LogP1.14
Rot. Bonds3

About (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(2-pyridin-2-ylsulfanylacetyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide

(4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(2-pyridin-2-ylsulfanylacetyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide (PubChem CID 72933479) has the molecular formula C18H26N4O3S and a molecular weight of 378.50 g/mol. Its IUPAC name is (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(2-pyridin-2-ylsulfanylacetyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide.

Molecular Properties

Compound Name(4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(2-pyridin-2-ylsulfanylacetyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide
PubChem CID72933479
Molecular FormulaC18H26N4O3S
Molecular Weight378.50 g/mol
Exact Mass378.17
IUPAC Name(4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(2-pyridin-2-ylsulfanylacetyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide
SMILESCN(C)C(=O)N1CC[C@]2(O)CCN(C(=O)CSc3ccccn3)C[C@@H]2C1
InChIInChI=1S/C18H26N4O3S/c1-20(2)17(24)22-10-7-18(25)6-9-21(11-14(18)12-22)16(23)13-26-15-5-3-4-8-19-15/h3-5,8,14,25H,6-7,9-13H2,1-2H3/t14-,18-/m1/s1
InChIKeyMFPSEGDNHFHMPI-RDTXWAMCSA-N
XLogP1.14
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(2-pyridin-2-ylsulfanylacetyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide with MolForge

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Related Compounds

1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-pyridin-2-ylsulfanylethanone
CID 133133150
1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-pyridin-2-ylsulfanylethanone
CID 72904741
(4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(3-pyridin-3-ylpropanoyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide
CID 72878418
(1R,5R)-N,N-dimethyl-6-(2-pyridin-2-ylsulfanylacetyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72852612
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridin-2-ylsulfanylethanone
CID 25337251
(5R)-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)-5-[1-(2-pyridin-2-ylsulfanylacetyl)piperidin-4-yl]imidazolidine-2,4-dione
CID 42247873
(4aS,8aS)-4a-hydroxy-N,N-dimethyl-7-(4-phenylmethoxybutyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide
CID 133137868
1-[(4aS,8aS)-4a-hydroxy-7-(pyridin-3-ylmethyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methylsulfanylethanone
CID 72880211
1-(4-benzylpiperidin-1-yl)-2-pyridin-2-ylsulfanylethanone
CID 78760913
4a-hydroxy-N,N-dimethyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
CID 81103991
1-[(2S)-2-ethylpiperidin-1-yl]-2-pyridin-2-ylsulfanylethanone
CID 51916299
1-[(3S)-3-(2-methoxybenzoyl)piperidin-1-yl]-2-pyridin-2-ylsulfanylethanone
CID 42293000

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(2-pyridin-2-ylsulfanylacetyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide?
The IUPAC name of (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(2-pyridin-2-ylsulfanylacetyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide (CID 72933479) is (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(2-pyridin-2-ylsulfanylacetyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide.
What is the SMILES notation for (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(2-pyridin-2-ylsulfanylacetyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide?
The canonical SMILES for (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(2-pyridin-2-ylsulfanylacetyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide is CN(C)C(=O)N1CC[C@]2(O)CCN(C(=O)CSc3ccccn3)C[C@@H]2C1.
What is the InChIKey of (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(2-pyridin-2-ylsulfanylacetyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide?
The InChIKey is MFPSEGDNHFHMPI-RDTXWAMCSA-N. The full InChI is InChI=1S/C18H26N4O3S/c1-20(2)17(24)22-10-7-18(25)6-9-21(11-14(18)12-22)16(23)13-26-15-5-3-4-8-19-15/h3-5,8,14,25H,6-7,9-13H2,1-2H3/t14-,18-/m1/s1.
What are the key properties of (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(2-pyridin-2-ylsulfanylacetyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide?
(4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(2-pyridin-2-ylsulfanylacetyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide has a molecular weight of 378.50 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(2-pyridin-2-ylsulfanylacetyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide is sourced from PubChem (CID 72933479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).