2-[(4aR,8aR)-4a-hydroxy-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-N-methyl-N-phenylacetamide

C18H27N3O4S — CID 72874031

IUPAC2-[(4aR,8aR)-4a-hydroxy-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-N-methyl-N-phenylacetamide
SMILESCN(C(=O)CN1CC[C@@]2(O)CCN(S(C)(=O)=O)C[C@H]2C1)c1ccccc1
InChIInChI=1S/C18H27N3O4S/c1-19(16-6-4-3-5-7-16)17(22)14-20-10-8-18(23)9-11-21(26(2,24)25)13-15(18)12-20/h3-7,15,23H,8-14H2,1-2H3/t15-,18-/m1/s1
InChIKeyKUGJRPLRVTWCJU-CRAIPNDOSA-N
MW381.50 g/mol
LogP0.37
Rot. Bonds4

About 2-[(4aR,8aR)-4a-hydroxy-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-N-methyl-N-phenylacetamide

2-[(4aR,8aR)-4a-hydroxy-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-N-methyl-N-phenylacetamide (PubChem CID 72874031) has the molecular formula C18H27N3O4S and a molecular weight of 381.50 g/mol. Its IUPAC name is 2-[(4aR,8aR)-4a-hydroxy-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-N-methyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[(4aR,8aR)-4a-hydroxy-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-N-methyl-N-phenylacetamide
PubChem CID72874031
Molecular FormulaC18H27N3O4S
Molecular Weight381.50 g/mol
Exact Mass381.17
IUPAC Name2-[(4aR,8aR)-4a-hydroxy-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-N-methyl-N-phenylacetamide
SMILESCN(C(=O)CN1CC[C@@]2(O)CCN(S(C)(=O)=O)C[C@H]2C1)c1ccccc1
InChIInChI=1S/C18H27N3O4S/c1-19(16-6-4-3-5-7-16)17(22)14-20-10-8-18(23)9-11-21(26(2,24)25)13-15(18)12-20/h3-7,15,23H,8-14H2,1-2H3/t15-,18-/m1/s1
InChIKeyKUGJRPLRVTWCJU-CRAIPNDOSA-N
XLogP0.37
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(4aR,8aR)-4a-hydroxy-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-N-methyl-N-phenylacetamide with MolForge

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Related Compounds

(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
(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
3-ethyl-1-[2-(N-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 63148892
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
2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-N-methyl-N-phenylacetamide
CID 40702187
2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-N-phenylacetamide
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CID 60684693
2-(4-benzylpiperazin-1-yl)-N-methyl-N-phenylacetamide
CID 44768291
2-(4-formylpiperidin-1-yl)-N-methyl-N-phenylacetamide
CID 62656804
2-(3-formylpiperidin-1-yl)-N-methyl-N-phenylacetamide
CID 55099876
2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-methyl-N-phenylacetamide;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,8aR)-4a-hydroxy-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-N-methyl-N-phenylacetamide?
The IUPAC name of 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) is 2-[(4aR,8aR)-4a-hydroxy-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-N-methyl-N-phenylacetamide.
What is the SMILES notation for 2-[(4aR,8aR)-4a-hydroxy-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-N-methyl-N-phenylacetamide?
The canonical SMILES for 2-[(4aR,8aR)-4a-hydroxy-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-N-methyl-N-phenylacetamide is CN(C(=O)CN1CC[C@@]2(O)CCN(S(C)(=O)=O)C[C@H]2C1)c1ccccc1.
What is the InChIKey of 2-[(4aR,8aR)-4a-hydroxy-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-N-methyl-N-phenylacetamide?
The InChIKey is KUGJRPLRVTWCJU-CRAIPNDOSA-N. The full InChI is InChI=1S/C18H27N3O4S/c1-19(16-6-4-3-5-7-16)17(22)14-20-10-8-18(23)9-11-21(26(2,24)25)13-15(18)12-20/h3-7,15,23H,8-14H2,1-2H3/t15-,18-/m1/s1.
What are the key properties of 2-[(4aR,8aR)-4a-hydroxy-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-N-methyl-N-phenylacetamide?
2-[(4aR,8aR)-4a-hydroxy-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-N-methyl-N-phenylacetamide has a molecular weight of 381.50 g/mol, XLogP of 0.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,8aR)-4a-hydroxy-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-N-methyl-N-phenylacetamide is sourced from PubChem (CID 72874031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).