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

C31H25NO4 — CID 26962217

IUPACethyl 2-[(1S,2S,6R,7R)-10-benzhydrylidene-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
SMILESCCOC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2C1=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H25NO4/c1-2-36-31(35)21-15-9-10-16-24(21)32-29(33)27-22-17-18-23(28(27)30(32)34)26(22)25(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3-18,22-23,27-28H,2H2,1H3/t22-,23+,27+,28-
InChIKeyQQJAOWZHNWOEHA-WJSCRPBKSA-N
MW475.54 g/mol
LogP5.29
Rot. Bonds5

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

ethyl 2-[(1S,2S,6R,7R)-10-benzhydrylidene-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate (PubChem CID 26962217) has the molecular formula C31H25NO4 and a molecular weight of 475.54 g/mol. Its IUPAC name is ethyl 2-[(1S,2S,6R,7R)-10-benzhydrylidene-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate.

Molecular Properties

Compound Nameethyl 2-[(1S,2S,6R,7R)-10-benzhydrylidene-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
PubChem CID26962217
Molecular FormulaC31H25NO4
Molecular Weight475.54 g/mol
Exact Mass475.18
IUPAC Nameethyl 2-[(1S,2S,6R,7R)-10-benzhydrylidene-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
SMILESCCOC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2C1=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H25NO4/c1-2-36-31(35)21-15-9-10-16-24(21)32-29(33)27-22-17-18-23(28(27)30(32)34)26(22)25(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3-18,22-23,27-28H,2H2,1H3/t22-,23+,27+,28-
InChIKeyQQJAOWZHNWOEHA-WJSCRPBKSA-N
XLogP5.29
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.54
LogP ≤ 55.29
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'}

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Related Compounds

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
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
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
(1R,2S,6R,7S)-10-benzhydrylidene-4-(2-chlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 1040305
ethyl 4-[(1R,2S,6S,7R)-3,5-dioxo-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 126373935
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
(1S,2S,6S,7S)-10-benzhydrylidene-4-(4-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98053249
ethyl 3-[(1R,2R,6R,7R)-3,5-dioxo-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 126375370
phenacyl 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98120203
methyl 3-(10-benzhydrylidene-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
CID 3856530
(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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,2S,6R,7R)-10-benzhydrylidene-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate?
The IUPAC name of 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) is ethyl 2-[(1S,2S,6R,7R)-10-benzhydrylidene-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate.
What is the SMILES notation for ethyl 2-[(1S,2S,6R,7R)-10-benzhydrylidene-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate?
The canonical SMILES for ethyl 2-[(1S,2S,6R,7R)-10-benzhydrylidene-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate is CCOC(=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 ethyl 2-[(1S,2S,6R,7R)-10-benzhydrylidene-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate?
The InChIKey is QQJAOWZHNWOEHA-WJSCRPBKSA-N. The full InChI is InChI=1S/C31H25NO4/c1-2-36-31(35)21-15-9-10-16-24(21)32-29(33)27-22-17-18-23(28(27)30(32)34)26(22)25(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3-18,22-23,27-28H,2H2,1H3/t22-,23+,27+,28-.
What are the key properties of ethyl 2-[(1S,2S,6R,7R)-10-benzhydrylidene-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate?
ethyl 2-[(1S,2S,6R,7R)-10-benzhydrylidene-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate has a molecular weight of 475.54 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,2S,6R,7R)-10-benzhydrylidene-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate is sourced from PubChem (CID 26962217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).