(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

C21H24N4O4S — CID 133142275

IUPAC(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
SMILESCc1ccccc1NC(=O)N1C[C@@H]2C[C@@H]3[C@@](C1)(CN(Cc1cccnc1)S3(=O)=O)O2
InChIInChI=1S/C21H24N4O4S/c1-15-5-2-3-7-18(15)23-20(26)24-12-17-9-19-21(13-24,29-17)14-25(30(19,27)28)11-16-6-4-8-22-10-16/h2-8,10,17,19H,9,11-14H2,1H3,(H,23,26)/t17-,19+,21+/m0/s1
InChIKeyGGPIKXPGGAOOQG-FBBABVLZSA-N
MW428.51 g/mol
LogP1.98
Rot. Bonds3

About (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

(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 (PubChem CID 133142275) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID133142275
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Name(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
SMILESCc1ccccc1NC(=O)N1C[C@@H]2C[C@@H]3[C@@](C1)(CN(Cc1cccnc1)S3(=O)=O)O2
InChIInChI=1S/C21H24N4O4S/c1-15-5-2-3-7-18(15)23-20(26)24-12-17-9-19-21(13-24,29-17)14-25(30(19,27)28)11-16-6-4-8-22-10-16/h2-8,10,17,19H,9,11-14H2,1H3,(H,23,26)/t17-,19+,21+/m0/s1
InChIKeyGGPIKXPGGAOOQG-FBBABVLZSA-N
XLogP1.98
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(1S,5S,7R)-3-ethyl-N-(2-methylphenyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide
CID 97441571
(1R,5R,7S)-N-(4-fluorophenyl)-4,4-dioxo-3-(pyridin-3-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide
CID 133135594
[(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
cyclobutyl-[(1S,5S,7R)-4,4-dioxo-3-(pyridin-3-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]methanone
CID 155902491
[(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
(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]-(3-methoxyphenyl)methanone
CID 133136864
[(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
(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
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
[(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccccc1NC(=O)N1C[C@@H]2C[C@@H]3[C@@](C1)(CN(Cc1cccnc1)S3(=O)=O)O2.
What is the InChIKey of (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?
The InChIKey is GGPIKXPGGAOOQG-FBBABVLZSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-15-5-2-3-7-18(15)23-20(26)24-12-17-9-19-21(13-24,29-17)14-25(30(19,27)28)11-16-6-4-8-22-10-16/h2-8,10,17,19H,9,11-14H2,1H3,(H,23,26)/t17-,19+,21+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 428.51 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 133142275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).