[(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

C21H23N3O5S — CID 133136864

IUPAC[(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
SMILESCOc1cccc(C(=O)N2C[C@@H]3C[C@@H]4[C@@](C2)(CN(Cc2cccnc2)S4(=O)=O)O3)c1
InChIInChI=1S/C21H23N3O5S/c1-28-17-6-2-5-16(8-17)20(25)23-12-18-9-19-21(13-23,29-18)14-24(30(19,26)27)11-15-4-3-7-22-10-15/h2-8,10,18-19H,9,11-14H2,1H3/t18-,19+,21+/m0/s1
InChIKeyWHEYCMVLCNRDQL-QKNQBKEWSA-N
MW429.50 g/mol
LogP1.29
Rot. Bonds4

About [(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

[(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 (PubChem CID 133136864) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID133136864
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Name[(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
SMILESCOc1cccc(C(=O)N2C[C@@H]3C[C@@H]4[C@@](C2)(CN(Cc2cccnc2)S4(=O)=O)O3)c1
InChIInChI=1S/C21H23N3O5S/c1-28-17-6-2-5-16(8-17)20(25)23-12-18-9-19-21(13-23,29-18)14-24(30(19,26)27)11-15-4-3-7-22-10-15/h2-8,10,18-19H,9,11-14H2,1H3/t18-,19+,21+/m0/s1
InChIKeyWHEYCMVLCNRDQL-QKNQBKEWSA-N
XLogP1.29
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(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]-pyridin-4-ylmethanone
CID 133135599
(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)-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
[(1R,5R,7S)-3-[(3-chlorophenyl)methyl]-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-pyridin-3-ylmethanone
CID 133141059
[(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)-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
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
(1R,5R,7S)-N-(2-methylphenyl)-4,4-dioxo-3-(pyridin-3-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide
CID 133142275
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
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
[(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
(3-chlorophenyl)-[(1S,5S,7R)-3-methyl-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]methanone
CID 97441598

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1cccc(C(=O)N2C[C@@H]3C[C@@H]4[C@@](C2)(CN(Cc2cccnc2)S4(=O)=O)O3)c1.
What is the InChIKey of [(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?
The InChIKey is WHEYCMVLCNRDQL-QKNQBKEWSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-28-17-6-2-5-16(8-17)20(25)23-12-18-9-19-21(13-23,29-18)14-24(30(19,26)27)11-15-4-3-7-22-10-15/h2-8,10,18-19H,9,11-14H2,1H3/t18-,19+,21+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 429.50 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 133136864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).