(1S,2R,6S,9S,10R)-1,4-dimethyl-9-phenyl-10-propan-2-yl-11-oxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5,12-trione

C20H24N2O4 — CID 10871986

IUPAC(1S,2R,6S,9S,10R)-1,4-dimethyl-9-phenyl-10-propan-2-yl-11-oxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5,12-trione
SMILESCC(C)[C@H]1OC(=O)[C@]2(C)[C@@H]3C(=O)N(C)C(=O)[C@@H]3CN2[C@H]1c1ccccc1
InChIInChI=1S/C20H24N2O4/c1-11(2)16-15(12-8-6-5-7-9-12)22-10-13-14(18(24)21(4)17(13)23)20(22,3)19(25)26-16/h5-9,11,13-16H,10H2,1-4H3/t13-,14+,15+,16-,20+/m1/s1
InChIKeyNRJSWQUKRPHIFT-QVTQBDIJSA-N
MW356.42 g/mol
LogP1.61
Rot. Bonds2

About (1S,2R,6S,9S,10R)-1,4-dimethyl-9-phenyl-10-propan-2-yl-11-oxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5,12-trione

(1S,2R,6S,9S,10R)-1,4-dimethyl-9-phenyl-10-propan-2-yl-11-oxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5,12-trione (PubChem CID 10871986) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is (1S,2R,6S,9S,10R)-1,4-dimethyl-9-phenyl-10-propan-2-yl-11-oxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5,12-trione.

Molecular Properties

Compound Name(1S,2R,6S,9S,10R)-1,4-dimethyl-9-phenyl-10-propan-2-yl-11-oxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5,12-trione
PubChem CID10871986
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name(1S,2R,6S,9S,10R)-1,4-dimethyl-9-phenyl-10-propan-2-yl-11-oxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5,12-trione
SMILESCC(C)[C@H]1OC(=O)[C@]2(C)[C@@H]3C(=O)N(C)C(=O)[C@@H]3CN2[C@H]1c1ccccc1
InChIInChI=1S/C20H24N2O4/c1-11(2)16-15(12-8-6-5-7-9-12)22-10-13-14(18(24)21(4)17(13)23)20(22,3)19(25)26-16/h5-9,11,13-16H,10H2,1-4H3/t13-,14+,15+,16-,20+/m1/s1
InChIKeyNRJSWQUKRPHIFT-QVTQBDIJSA-N
XLogP1.61
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1S,2R,6S,9S,10R)-1,4-dimethyl-9-phenyl-10-propan-2-yl-11-oxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5,12-trione with MolForge

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Related Compounds

1,5-Diethyl-3-(3-fluoro-phenyl)-4,6-dioxo-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid ethyl ester
CID 644581
1-Benzyl-5-ethyl-3-(2-fluoro-phenyl)-4,6-dioxo-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid ethyl ester
CID 649253
methyl (3aR,4S,9aS,9bS)-2-methyl-1,3-dioxo-4-(4-phenylphenyl)-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid
CID 24981448
methyl (3aR,4S,9aS,9bS)-4-[4-(4-fluorophenyl)phenyl]-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid
CID 24981464
methyl (3aR,4S,9aS,9bS)-2-ethyl-4-[4-(4-fluorophenyl)phenyl]-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid
CID 24982206
Ethyl 5-ethyl-1-(2-fluorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217421
methyl (3aR,4S,9aS,9bS)-2-ethyl-1,3-dioxo-4-(4-phenylphenyl)-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid
CID 24981356
methyl (3aS,4S,9aS,9bR)-2-ethyl-1,3-dioxo-4-(4-phenylphenyl)-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid
CID 24982497
methyl (3aS,4S,9aS,9bR)-2-ethyl-4-[4-(4-fluorophenyl)phenyl]-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid
CID 24982713
methyl (3aS,4S,9aS,9bR)-4-[4-(4-fluorophenyl)phenyl]-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid
CID 53312868
Ethyl 5-ethyl-1-(4-fluorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217411
methyl (3aS,4S,9aS,9bR)-2-methyl-1,3-dioxo-4-(4-phenylphenyl)-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid
CID 24981382

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,9S,10R)-1,4-dimethyl-9-phenyl-10-propan-2-yl-11-oxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5,12-trione?
The IUPAC name of (1S,2R,6S,9S,10R)-1,4-dimethyl-9-phenyl-10-propan-2-yl-11-oxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5,12-trione (CID 10871986) is (1S,2R,6S,9S,10R)-1,4-dimethyl-9-phenyl-10-propan-2-yl-11-oxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5,12-trione.
What is the SMILES notation for (1S,2R,6S,9S,10R)-1,4-dimethyl-9-phenyl-10-propan-2-yl-11-oxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5,12-trione?
The canonical SMILES for (1S,2R,6S,9S,10R)-1,4-dimethyl-9-phenyl-10-propan-2-yl-11-oxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5,12-trione is CC(C)[C@H]1OC(=O)[C@]2(C)[C@@H]3C(=O)N(C)C(=O)[C@@H]3CN2[C@H]1c1ccccc1.
What is the InChIKey of (1S,2R,6S,9S,10R)-1,4-dimethyl-9-phenyl-10-propan-2-yl-11-oxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5,12-trione?
The InChIKey is NRJSWQUKRPHIFT-QVTQBDIJSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-11(2)16-15(12-8-6-5-7-9-12)22-10-13-14(18(24)21(4)17(13)23)20(22,3)19(25)26-16/h5-9,11,13-16H,10H2,1-4H3/t13-,14+,15+,16-,20+/m1/s1.
What are the key properties of (1S,2R,6S,9S,10R)-1,4-dimethyl-9-phenyl-10-propan-2-yl-11-oxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5,12-trione?
(1S,2R,6S,9S,10R)-1,4-dimethyl-9-phenyl-10-propan-2-yl-11-oxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5,12-trione has a molecular weight of 356.42 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,9S,10R)-1,4-dimethyl-9-phenyl-10-propan-2-yl-11-oxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5,12-trione is sourced from PubChem (CID 10871986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).