(4aR,8aR)-2-(6-methylpyridazin-3-yl)-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol

C14H22N4O3S — CID 72893132

IUPAC(4aR,8aR)-2-(6-methylpyridazin-3-yl)-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol
SMILESCc1ccc(N2CC[C@@]3(O)CCN(S(C)(=O)=O)C[C@H]3C2)nn1
InChIInChI=1S/C14H22N4O3S/c1-11-3-4-13(16-15-11)17-7-5-14(19)6-8-18(22(2,20)21)10-12(14)9-17/h3-4,12,19H,5-10H2,1-2H3/t12-,14-/m1/s1
InChIKeyRRCCSBNNYRZNDP-TZMCWYRMSA-N
MW326.42 g/mol
LogP0.01
Rot. Bonds2

About (4aR,8aR)-2-(6-methylpyridazin-3-yl)-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol

(4aR,8aR)-2-(6-methylpyridazin-3-yl)-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol (PubChem CID 72893132) has the molecular formula C14H22N4O3S and a molecular weight of 326.42 g/mol. Its IUPAC name is (4aR,8aR)-2-(6-methylpyridazin-3-yl)-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol.

Molecular Properties

Compound Name(4aR,8aR)-2-(6-methylpyridazin-3-yl)-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol
PubChem CID72893132
Molecular FormulaC14H22N4O3S
Molecular Weight326.42 g/mol
Exact Mass326.14
IUPAC Name(4aR,8aR)-2-(6-methylpyridazin-3-yl)-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol
SMILESCc1ccc(N2CC[C@@]3(O)CCN(S(C)(=O)=O)C[C@H]3C2)nn1
InChIInChI=1S/C14H22N4O3S/c1-11-3-4-13(16-15-11)17-7-5-14(19)6-8-18(22(2,20)21)10-12(14)9-17/h3-4,12,19H,5-10H2,1-2H3/t12-,14-/m1/s1
InChIKeyRRCCSBNNYRZNDP-TZMCWYRMSA-N
XLogP0.01
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aR,8aR)-2-(6-methylpyridazin-3-yl)-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol with MolForge

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Related Compounds

2-(6-methylpyridazin-3-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81116309
(4aR,8aR)-2-(2-aminopyrimidin-4-yl)-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol
CID 72867402
2-[(4aR,8aR)-4a-hydroxy-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]pyridine-4-carbonitrile
CID 72862243
(4aS,8aS)-7-(3-cyano-6-methyl-2-pyridinyl)-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide
CID 133130825
1-[(4aR,8aR)-4a-hydroxy-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-pyridin-4-ylethanone
CID 72907551
(4aS,8aS)-2-propylsulfonyl-7-pyrazin-2-yl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol
CID 72939056
(4aR,8aR)-7-(4-cyano-2-pyridinyl)-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide
CID 72866848
2-[(4aR,8aR)-4a-hydroxy-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-N-methyl-N-phenylacetamide
CID 72874031
[(3R)-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]methanamine
CID 94342238
3-(4-methylpiperidin-1-yl)-6-(4-methylsulfonylpiperazin-1-yl)pyridazine
CID 18584515
(4aR,8aR)-2-[2-(benzimidazol-1-yl)ethyl]-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol
CID 72939058
(4aS,8aS)-2-methylsulfonyl-7-[(1-phenylpyrazol-4-yl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol
CID 133111427

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-2-(6-methylpyridazin-3-yl)-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol?
The IUPAC name of (4aR,8aR)-2-(6-methylpyridazin-3-yl)-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol (CID 72893132) is (4aR,8aR)-2-(6-methylpyridazin-3-yl)-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol.
What is the SMILES notation for (4aR,8aR)-2-(6-methylpyridazin-3-yl)-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol?
The canonical SMILES for (4aR,8aR)-2-(6-methylpyridazin-3-yl)-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol is Cc1ccc(N2CC[C@@]3(O)CCN(S(C)(=O)=O)C[C@H]3C2)nn1.
What is the InChIKey of (4aR,8aR)-2-(6-methylpyridazin-3-yl)-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol?
The InChIKey is RRCCSBNNYRZNDP-TZMCWYRMSA-N. The full InChI is InChI=1S/C14H22N4O3S/c1-11-3-4-13(16-15-11)17-7-5-14(19)6-8-18(22(2,20)21)10-12(14)9-17/h3-4,12,19H,5-10H2,1-2H3/t12-,14-/m1/s1.
What are the key properties of (4aR,8aR)-2-(6-methylpyridazin-3-yl)-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol?
(4aR,8aR)-2-(6-methylpyridazin-3-yl)-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol has a molecular weight of 326.42 g/mol, XLogP of 0.01, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-2-(6-methylpyridazin-3-yl)-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol is sourced from PubChem (CID 72893132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).