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

C20H28N2O5S — CID 133142610

IUPAC1-[(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
SMILESCOc1cccc(CCN2C[C@]34CN(C(=O)C(C)C)C[C@H](C[C@H]3S2(=O)=O)O4)c1
InChIInChI=1S/C20H28N2O5S/c1-14(2)19(23)21-11-17-10-18-20(12-21,27-17)13-22(28(18,24)25)8-7-15-5-4-6-16(9-15)26-3/h4-6,9,14,17-18H,7-8,10-13H2,1-3H3/t17-,18+,20+/m0/s1
InChIKeyLNHYNMPENYJWTR-NLWGTHIKSA-N
MW408.52 g/mol
LogP1.28
Rot. Bonds5

About 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

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 (PubChem CID 133142610) has the molecular formula C20H28N2O5S and a molecular weight of 408.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID133142610
Molecular FormulaC20H28N2O5S
Molecular Weight408.52 g/mol
Exact Mass408.17
IUPAC Name1-[(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
SMILESCOc1cccc(CCN2C[C@]34CN(C(=O)C(C)C)C[C@H](C[C@H]3S2(=O)=O)O4)c1
InChIInChI=1S/C20H28N2O5S/c1-14(2)19(23)21-11-17-10-18-20(12-21,27-17)13-22(28(18,24)25)8-7-15-5-4-6-16(9-15)26-3/h4-6,9,14,17-18H,7-8,10-13H2,1-3H3/t17-,18+,20+/m0/s1
InChIKeyLNHYNMPENYJWTR-NLWGTHIKSA-N
XLogP1.28
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 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,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-[(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)-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
[(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
[(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
[(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
[(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
(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
(3aR,8aR)-N-cyclopentyl-2-[2-(3-methoxyphenyl)ethyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide
CID 97441023
1-[3-[(3-methoxyphenyl)methoxy]piperidin-1-yl]-2-methylpropan-1-one
CID 42844172
1-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-2-(3-methoxyphenyl)ethanone
CID 114781425

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc(CCN2C[C@]34CN(C(=O)C(C)C)C[C@H](C[C@H]3S2(=O)=O)O4)c1.
What is the InChIKey of 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?
The InChIKey is LNHYNMPENYJWTR-NLWGTHIKSA-N. The full InChI is InChI=1S/C20H28N2O5S/c1-14(2)19(23)21-11-17-10-18-20(12-21,27-17)13-22(28(18,24)25)8-7-15-5-4-6-16(9-15)26-3/h4-6,9,14,17-18H,7-8,10-13H2,1-3H3/t17-,18+,20+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 408.52 g/mol, XLogP of 1.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 133142610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).