1-[(1S,5S,7R)-4,4-dioxo-3-(pyridin-4-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-2-(3-methoxyphenyl)ethanone

C22H25N3O5S — CID 97441516

IUPAC1-[(1S,5S,7R)-4,4-dioxo-3-(pyridin-4-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-2-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)N2C[C@H]3C[C@H]4[C@](C2)(CN(Cc2ccncc2)S4(=O)=O)O3)c1
InChIInChI=1S/C22H25N3O5S/c1-29-18-4-2-3-17(9-18)10-21(26)24-13-19-11-20-22(14-24,30-19)15-25(31(20,27)28)12-16-5-7-23-8-6-16/h2-9,19-20H,10-15H2,1H3/t19-,20+,22+/m1/s1
InChIKeyCXEFPSPUDOLUEM-URVUXULASA-N
MW443.53 g/mol
LogP1.22
Rot. Bonds5

About 1-[(1S,5S,7R)-4,4-dioxo-3-(pyridin-4-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-2-(3-methoxyphenyl)ethanone

1-[(1S,5S,7R)-4,4-dioxo-3-(pyridin-4-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-2-(3-methoxyphenyl)ethanone (PubChem CID 97441516) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is 1-[(1S,5S,7R)-4,4-dioxo-3-(pyridin-4-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-2-(3-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(1S,5S,7R)-4,4-dioxo-3-(pyridin-4-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-2-(3-methoxyphenyl)ethanone
PubChem CID97441516
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC Name1-[(1S,5S,7R)-4,4-dioxo-3-(pyridin-4-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-2-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)N2C[C@H]3C[C@H]4[C@](C2)(CN(Cc2ccncc2)S4(=O)=O)O3)c1
InChIInChI=1S/C22H25N3O5S/c1-29-18-4-2-3-17(9-18)10-21(26)24-13-19-11-20-22(14-24,30-19)15-25(31(20,27)28)12-16-5-7-23-8-6-16/h2-9,19-20H,10-15H2,1H3/t19-,20+,22+/m1/s1
InChIKeyCXEFPSPUDOLUEM-URVUXULASA-N
XLogP1.22
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(1S,5S,7R)-4,4-dioxo-3-(pyridin-4-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-2-(3-methoxyphenyl)ethanone with MolForge

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Related Compounds

1-[(1S,5S,7R)-3-(2-methoxyethyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-2-(3-methoxyphenyl)ethanone
CID 97441642
[(1R,5R,7S)-4,4-dioxo-3-(pyridin-3-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(3-methoxyphenyl)methanone
CID 133136864
1-[(1R,5R,7S)-3-[2-(3-methoxyphenyl)ethyl]-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-2-methylpropan-1-one
CID 133142610
[(1R,5R,7S)-3-(2-methoxyethyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(3-methoxyphenyl)methanone
CID 133141051
(4-chlorophenyl)-[(1R,5R,7S)-4,4-dioxo-3-(pyridin-3-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]methanone
CID 133140551
[(1R,5R,7S)-4,4-dioxo-3-(pyridin-3-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 133140106
(1S,5S,7R)-4,4-dioxo-N-(2-phenylethyl)-3-(pyridin-4-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid
CID 171673076
[(1S,5S,7R)-3-benzyl-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 97441471
[(1S,5S,7R)-3-[2-(4-methoxyphenyl)ethyl]-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-pyridin-3-ylmethanone
CID 97441553
6-[2-(3-methoxyphenyl)acetyl]-N-(pyridin-4-ylmethyl)-6-azaspiro[3.4]octane-8-carboxamide
CID 154579491
(1R,5S,7R)-9-cyclopropylsulfonyl-3-[2-(3-methoxyphenyl)ethyl]-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane 4,4-dioxide
CID 155876488
1-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-2-(3-methoxyphenyl)ethanone
CID 114781425

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5S,7R)-4,4-dioxo-3-(pyridin-4-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-2-(3-methoxyphenyl)ethanone?
The IUPAC name of 1-[(1S,5S,7R)-4,4-dioxo-3-(pyridin-4-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-2-(3-methoxyphenyl)ethanone (CID 97441516) is 1-[(1S,5S,7R)-4,4-dioxo-3-(pyridin-4-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-2-(3-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[(1S,5S,7R)-4,4-dioxo-3-(pyridin-4-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-2-(3-methoxyphenyl)ethanone?
The canonical SMILES for 1-[(1S,5S,7R)-4,4-dioxo-3-(pyridin-4-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-2-(3-methoxyphenyl)ethanone is COc1cccc(CC(=O)N2C[C@H]3C[C@H]4[C@](C2)(CN(Cc2ccncc2)S4(=O)=O)O3)c1.
What is the InChIKey of 1-[(1S,5S,7R)-4,4-dioxo-3-(pyridin-4-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-2-(3-methoxyphenyl)ethanone?
The InChIKey is CXEFPSPUDOLUEM-URVUXULASA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-29-18-4-2-3-17(9-18)10-21(26)24-13-19-11-20-22(14-24,30-19)15-25(31(20,27)28)12-16-5-7-23-8-6-16/h2-9,19-20H,10-15H2,1H3/t19-,20+,22+/m1/s1.
What are the key properties of 1-[(1S,5S,7R)-4,4-dioxo-3-(pyridin-4-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-2-(3-methoxyphenyl)ethanone?
1-[(1S,5S,7R)-4,4-dioxo-3-(pyridin-4-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-2-(3-methoxyphenyl)ethanone has a molecular weight of 443.53 g/mol, XLogP of 1.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5S,7R)-4,4-dioxo-3-(pyridin-4-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-2-(3-methoxyphenyl)ethanone is sourced from PubChem (CID 97441516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).