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

C18H28N4O3S — CID 72922487

IUPAC1-[(4aR,8aR)-7-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone
SMILESCCSc1ncc(CN2CC[C@@]3(O)CCN(C(=O)COC)C[C@H]3C2)cn1
InChIInChI=1S/C18H28N4O3S/c1-3-26-17-19-8-14(9-20-17)10-21-6-4-18(24)5-7-22(12-15(18)11-21)16(23)13-25-2/h8-9,15,24H,3-7,10-13H2,1-2H3/t15-,18-/m1/s1
InChIKeyMYDUJBJUQQBBMJ-CRAIPNDOSA-N
MW380.51 g/mol
LogP1.02
Rot. Bonds6

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

1-[(4aR,8aR)-7-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone (PubChem CID 72922487) has the molecular formula C18H28N4O3S and a molecular weight of 380.51 g/mol. Its IUPAC name is 1-[(4aR,8aR)-7-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[(4aR,8aR)-7-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone
PubChem CID72922487
Molecular FormulaC18H28N4O3S
Molecular Weight380.51 g/mol
Exact Mass380.19
IUPAC Name1-[(4aR,8aR)-7-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone
SMILESCCSc1ncc(CN2CC[C@@]3(O)CCN(C(=O)COC)C[C@H]3C2)cn1
InChIInChI=1S/C18H28N4O3S/c1-3-26-17-19-8-14(9-20-17)10-21-6-4-18(24)5-7-22(12-15(18)11-21)16(23)13-25-2/h8-9,15,24H,3-7,10-13H2,1-2H3/t15-,18-/m1/s1
InChIKeyMYDUJBJUQQBBMJ-CRAIPNDOSA-N
XLogP1.02
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

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
2-ethylsulfanyl-5-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]pyrimidine
CID 99929176
1-[(4aR,8aR)-7-(4-chloro-1-methylpyrazole-5-carbonyl)-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone
CID 72860855
8-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56897239
(3R,4R)-1-[(2-butylsulfanylpyrimidin-5-yl)methyl]-4-methylpiperidine-3,4-diol
CID 133124769
1-[(4aR,8aR)-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone
CID 72940740
[(4aR,8aR)-4a-hydroxy-7-[(3-methylphenyl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone
CID 72899974
1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyethanone
CID 3235224
1-[5-(hydroxymethyl)-9-[(4-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxyethanone
CID 74233798
2-ethylsulfanyl-5-[[3-(4-fluorophenyl)pyrrolidin-1-yl]methyl]pyrimidine
CID 74240292
1-[(4aR,8aR)-7-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone
CID 72864299
[(4aS,8aS)-4a-hydroxy-7-[[4-(trifluoromethyl)phenyl]methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone
CID 133134930

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aR)-7-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone?
The IUPAC name of 1-[(4aR,8aR)-7-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone (CID 72922487) is 1-[(4aR,8aR)-7-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[(4aR,8aR)-7-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone?
The canonical SMILES for 1-[(4aR,8aR)-7-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone is CCSc1ncc(CN2CC[C@@]3(O)CCN(C(=O)COC)C[C@H]3C2)cn1.
What is the InChIKey of 1-[(4aR,8aR)-7-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone?
The InChIKey is MYDUJBJUQQBBMJ-CRAIPNDOSA-N. The full InChI is InChI=1S/C18H28N4O3S/c1-3-26-17-19-8-14(9-20-17)10-21-6-4-18(24)5-7-22(12-15(18)11-21)16(23)13-25-2/h8-9,15,24H,3-7,10-13H2,1-2H3/t15-,18-/m1/s1.
What are the key properties of 1-[(4aR,8aR)-7-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone?
1-[(4aR,8aR)-7-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone has a molecular weight of 380.51 g/mol, XLogP of 1.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aR)-7-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone is sourced from PubChem (CID 72922487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).