(1S,2S,6S,7S)-10-[bis(4-methoxyphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C24H21NO4 — CID 124763410

IUPAC(1S,2S,6S,7S)-10-[bis(4-methoxyphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCOc1ccc(C(=C2[C@H]3C=C[C@H]2[C@@H]2C(=O)NC(=O)[C@H]23)c2ccc(OC)cc2)cc1
InChIInChI=1S/C24H21NO4/c1-28-15-7-3-13(4-8-15)19(14-5-9-16(29-2)10-6-14)20-17-11-12-18(20)22-21(17)23(26)25-24(22)27/h3-12,17-18,21-22H,1-2H3,(H,25,26,27)/t17-,18-,21+,22+/m1/s1
InChIKeyKRJFYKKPENKMNE-UBBRYJJRSA-N
MW387.44 g/mol
LogP3.21
Rot. Bonds4

About (1S,2S,6S,7S)-10-[bis(4-methoxyphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1S,2S,6S,7S)-10-[bis(4-methoxyphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 124763410) has the molecular formula C24H21NO4 and a molecular weight of 387.44 g/mol. Its IUPAC name is (1S,2S,6S,7S)-10-[bis(4-methoxyphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6S,7S)-10-[bis(4-methoxyphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID124763410
Molecular FormulaC24H21NO4
Molecular Weight387.44 g/mol
Exact Mass387.15
IUPAC Name(1S,2S,6S,7S)-10-[bis(4-methoxyphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCOc1ccc(C(=C2[C@H]3C=C[C@H]2[C@@H]2C(=O)NC(=O)[C@H]23)c2ccc(OC)cc2)cc1
InChIInChI=1S/C24H21NO4/c1-28-15-7-3-13(4-8-15)19(14-5-9-16(29-2)10-6-14)20-17-11-12-18(20)22-21(17)23(26)25-24(22)27/h3-12,17-18,21-22H,1-2H3,(H,25,26,27)/t17-,18-,21+,22+/m1/s1
InChIKeyKRJFYKKPENKMNE-UBBRYJJRSA-N
XLogP3.21
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.21
H-Bond Donors ≤ 51
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

(1S,2S,6R,7S)-10-[bis(4-methoxyphenyl)methylidene]-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124763285
(1S,2R,6R,7R)-10-[bis(4-methoxyphenyl)methylidene]-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 27013696
(1S,2R,6R,7S)-4-benzyl-10-[bis(4-methoxyphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98161431
10-[bis(4-methoxyphenyl)methylidene]-4-(5-chloro-2-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 21370458
(1S,2R,6R,7S)-10-[bis(4-methoxyphenyl)methylidene]-4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124558588
[4-[10-[bis(4-methoxyphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-nitrophenyl] acetate
CID 21370456
(1R,2S,6R,7R)-10-benzhydrylidene-4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98198996
(1R,2R,6R,7R)-10-benzhydrylidene-4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98198997
(3aS,4S,8aR,8bR)-4-(4-methoxybenzoyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 132961847
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
[3-[(1R,2R,6R,7R)-10-[bis(4-methylphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] acetate
CID 124558987
11-(4-methoxybenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 3721598

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7S)-10-[bis(4-methoxyphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1S,2S,6S,7S)-10-[bis(4-methoxyphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 124763410) is (1S,2S,6S,7S)-10-[bis(4-methoxyphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2S,6S,7S)-10-[bis(4-methoxyphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1S,2S,6S,7S)-10-[bis(4-methoxyphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is COc1ccc(C(=C2[C@H]3C=C[C@H]2[C@@H]2C(=O)NC(=O)[C@H]23)c2ccc(OC)cc2)cc1.
What is the InChIKey of (1S,2S,6S,7S)-10-[bis(4-methoxyphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is KRJFYKKPENKMNE-UBBRYJJRSA-N. The full InChI is InChI=1S/C24H21NO4/c1-28-15-7-3-13(4-8-15)19(14-5-9-16(29-2)10-6-14)20-17-11-12-18(20)22-21(17)23(26)25-24(22)27/h3-12,17-18,21-22H,1-2H3,(H,25,26,27)/t17-,18-,21+,22+/m1/s1.
What are the key properties of (1S,2S,6S,7S)-10-[bis(4-methoxyphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1S,2S,6S,7S)-10-[bis(4-methoxyphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 387.44 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7S)-10-[bis(4-methoxyphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 124763410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).