methyl 2-[(1S,2S,6S,7S)-10-benzhydrylidene-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate

C30H23NO4 — CID 98070856

IUPACmethyl 2-[(1S,2S,6S,7S)-10-benzhydrylidene-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
SMILESCOC(=O)c1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1C=C[C@@H]2C1=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H23NO4/c1-35-30(34)20-14-8-9-15-23(20)31-28(32)26-21-16-17-22(27(26)29(31)33)25(21)24(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-17,21-22,26-27H,1H3/t21-,22-,26+,27+/m1/s1
InChIKeyORXGQFLYYWQGBQ-SZUBIPLGSA-N
MW461.52 g/mol
LogP4.90
Rot. Bonds4

About methyl 2-[(1S,2S,6S,7S)-10-benzhydrylidene-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate

methyl 2-[(1S,2S,6S,7S)-10-benzhydrylidene-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate (PubChem CID 98070856) has the molecular formula C30H23NO4 and a molecular weight of 461.52 g/mol. Its IUPAC name is methyl 2-[(1S,2S,6S,7S)-10-benzhydrylidene-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(1S,2S,6S,7S)-10-benzhydrylidene-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
PubChem CID98070856
Molecular FormulaC30H23NO4
Molecular Weight461.52 g/mol
Exact Mass461.16
IUPAC Namemethyl 2-[(1S,2S,6S,7S)-10-benzhydrylidene-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
SMILESCOC(=O)c1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1C=C[C@@H]2C1=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H23NO4/c1-35-30(34)20-14-8-9-15-23(20)31-28(32)26-21-16-17-22(27(26)29(31)33)25(21)24(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-17,21-22,26-27H,1H3/t21-,22-,26+,27+/m1/s1
InChIKeyORXGQFLYYWQGBQ-SZUBIPLGSA-N
XLogP4.90
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 54.90
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'}

Analyze methyl 2-[(1S,2S,6S,7S)-10-benzhydrylidene-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate with MolForge

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Related Compounds

methyl 2-[(1S,2R,6R,7R)-10-[bis(4-methylphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 40736648
methyl 2-[(1R,2S,6S,7R)-10-[bis(4-methylphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98418648
ethyl 2-[(1S,2S,6R,7R)-10-benzhydrylidene-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 26962217
methyl 2-[(1R,2S,6S,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98168622
methyl 3-(10-benzhydrylidene-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
CID 3856530
(1R,2S,6R,7S)-10-benzhydrylidene-4-(2-chlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 1040305
methyl 2-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]benzoate
CID 98198626
ethyl 2-[(1R,2S,6S,7R)-3,5-dioxo-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 126377564
(1R,2S,6S,7R)-10-benzhydrylidene-4-(5-chloro-2-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98208339
(1R,2R,6S,7R)-10-benzhydrylidene-4-(5-chloro-2-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98208340
methyl 4-[(1R,2S,6R,7R)-10-[bis(4-methylphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 126055065
(1S,2S,6S,7S)-10-benzhydrylidene-4-(4-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98053249

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,2S,6S,7S)-10-benzhydrylidene-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate?
The IUPAC name of methyl 2-[(1S,2S,6S,7S)-10-benzhydrylidene-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate (CID 98070856) is methyl 2-[(1S,2S,6S,7S)-10-benzhydrylidene-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate.
What is the SMILES notation for methyl 2-[(1S,2S,6S,7S)-10-benzhydrylidene-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate?
The canonical SMILES for methyl 2-[(1S,2S,6S,7S)-10-benzhydrylidene-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate is COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1C=C[C@@H]2C1=C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 2-[(1S,2S,6S,7S)-10-benzhydrylidene-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate?
The InChIKey is ORXGQFLYYWQGBQ-SZUBIPLGSA-N. The full InChI is InChI=1S/C30H23NO4/c1-35-30(34)20-14-8-9-15-23(20)31-28(32)26-21-16-17-22(27(26)29(31)33)25(21)24(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-17,21-22,26-27H,1H3/t21-,22-,26+,27+/m1/s1.
What are the key properties of methyl 2-[(1S,2S,6S,7S)-10-benzhydrylidene-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate?
methyl 2-[(1S,2S,6S,7S)-10-benzhydrylidene-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate has a molecular weight of 461.52 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,2S,6S,7S)-10-benzhydrylidene-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate is sourced from PubChem (CID 98070856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).