methyl (1R,2R,6R,7R,8R,12R)-9,11-dioxo-10-phenyl-10,15-diazapentacyclo[5.5.2.12,6.02,6.08,12]pentadec-13-ene-15-carboxylate

C21H20N2O4 — CID 98156437

IUPACmethyl (1R,2R,6R,7R,8R,12R)-9,11-dioxo-10-phenyl-10,15-diazapentacyclo[5.5.2.12,6.02,6.08,12]pentadec-13-ene-15-carboxylate
SMILESCOC(=O)N1[C@@]23CCC[C@]12[C@@H]1C=C[C@@H]3[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21
InChIInChI=1S/C21H20N2O4/c1-27-19(26)23-20-10-5-11-21(20,23)14-9-8-13(20)15-16(14)18(25)22(17(15)24)12-6-3-2-4-7-12/h2-4,6-9,13-16H,5,10-11H2,1H3/t13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyQGYAHABCWKICOX-GEVUUKNCSA-N
MW364.40 g/mol
LogP2.35
Rot. Bonds1

About methyl (1R,2R,6R,7R,8R,12R)-9,11-dioxo-10-phenyl-10,15-diazapentacyclo[5.5.2.12,6.02,6.08,12]pentadec-13-ene-15-carboxylate

methyl (1R,2R,6R,7R,8R,12R)-9,11-dioxo-10-phenyl-10,15-diazapentacyclo[5.5.2.12,6.02,6.08,12]pentadec-13-ene-15-carboxylate (PubChem CID 98156437) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is methyl (1R,2R,6R,7R,8R,12R)-9,11-dioxo-10-phenyl-10,15-diazapentacyclo[5.5.2.12,6.02,6.08,12]pentadec-13-ene-15-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,6R,7R,8R,12R)-9,11-dioxo-10-phenyl-10,15-diazapentacyclo[5.5.2.12,6.02,6.08,12]pentadec-13-ene-15-carboxylate
PubChem CID98156437
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Namemethyl (1R,2R,6R,7R,8R,12R)-9,11-dioxo-10-phenyl-10,15-diazapentacyclo[5.5.2.12,6.02,6.08,12]pentadec-13-ene-15-carboxylate
SMILESCOC(=O)N1[C@@]23CCC[C@]12[C@@H]1C=C[C@@H]3[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21
InChIInChI=1S/C21H20N2O4/c1-27-19(26)23-20-10-5-11-21(20,23)14-9-8-13(20)15-16(14)18(25)22(17(15)24)12-6-3-2-4-7-12/h2-4,6-9,13-16H,5,10-11H2,1H3/t13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyQGYAHABCWKICOX-GEVUUKNCSA-N
XLogP2.35
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl (1R,2R,6R,7R,8R,12R)-9,11-dioxo-10-phenyl-10,15-diazapentacyclo[5.5.2.12,6.02,6.08,12]pentadec-13-ene-15-carboxylate with MolForge

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Related Compounds

(1S,7R)-4-phenylspiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 11630349
methyl 4-[(1S,2S,6S,7R)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]benzoate
CID 6543396
methyl 4-[(1R,2R,6R,7R)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]benzoate
CID 98171819
methyl 3,5,10-trioxo-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-8-ene-11-carboxylate
CID 142743519
ethane;4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 91323879
(1S,2R,6S,7S)-4-(3-methoxyphenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98119793
methyl (1R,2R,6R,7R)-10,10-dimethoxy-3,5,11-trioxo-4-phenyl-4-azatricyclo[5.2.2.02,6]undec-8-ene-8-carboxylate
CID 101401923
(2R,6R,7S)-7-(2-methoxyphenyl)-4-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 98347182
8,9-dibromo-10,10-dimethoxy-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 85387937
7-methyl-1,3-dioxo-2-phenyl-3a,4,7,7a-tetrahydroisoindole-4-carboxylic acid
CID 15418242
methyl (1S,2R,6R,7R)-3,5,9-trioxo-4-phenyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-7-carboxylate
CID 10336483
dimethyl (1R,3aR,6aS)-2-methyl-4,6-dioxo-1,5-diphenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3,3-dicarboxylate
CID 134924767

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,6R,7R,8R,12R)-9,11-dioxo-10-phenyl-10,15-diazapentacyclo[5.5.2.12,6.02,6.08,12]pentadec-13-ene-15-carboxylate?
The IUPAC name of methyl (1R,2R,6R,7R,8R,12R)-9,11-dioxo-10-phenyl-10,15-diazapentacyclo[5.5.2.12,6.02,6.08,12]pentadec-13-ene-15-carboxylate (CID 98156437) is methyl (1R,2R,6R,7R,8R,12R)-9,11-dioxo-10-phenyl-10,15-diazapentacyclo[5.5.2.12,6.02,6.08,12]pentadec-13-ene-15-carboxylate.
What is the SMILES notation for methyl (1R,2R,6R,7R,8R,12R)-9,11-dioxo-10-phenyl-10,15-diazapentacyclo[5.5.2.12,6.02,6.08,12]pentadec-13-ene-15-carboxylate?
The canonical SMILES for methyl (1R,2R,6R,7R,8R,12R)-9,11-dioxo-10-phenyl-10,15-diazapentacyclo[5.5.2.12,6.02,6.08,12]pentadec-13-ene-15-carboxylate is COC(=O)N1[C@@]23CCC[C@]12[C@@H]1C=C[C@@H]3[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21.
What is the InChIKey of methyl (1R,2R,6R,7R,8R,12R)-9,11-dioxo-10-phenyl-10,15-diazapentacyclo[5.5.2.12,6.02,6.08,12]pentadec-13-ene-15-carboxylate?
The InChIKey is QGYAHABCWKICOX-GEVUUKNCSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-27-19(26)23-20-10-5-11-21(20,23)14-9-8-13(20)15-16(14)18(25)22(17(15)24)12-6-3-2-4-7-12/h2-4,6-9,13-16H,5,10-11H2,1H3/t13-,14-,15-,16-,20-,21-/m1/s1.
What are the key properties of methyl (1R,2R,6R,7R,8R,12R)-9,11-dioxo-10-phenyl-10,15-diazapentacyclo[5.5.2.12,6.02,6.08,12]pentadec-13-ene-15-carboxylate?
methyl (1R,2R,6R,7R,8R,12R)-9,11-dioxo-10-phenyl-10,15-diazapentacyclo[5.5.2.12,6.02,6.08,12]pentadec-13-ene-15-carboxylate has a molecular weight of 364.40 g/mol, XLogP of 2.35, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,6R,7R,8R,12R)-9,11-dioxo-10-phenyl-10,15-diazapentacyclo[5.5.2.12,6.02,6.08,12]pentadec-13-ene-15-carboxylate is sourced from PubChem (CID 98156437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).