(5Z)-3-acetyl-1-benzyl-5-[(2E)-2-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)ethylidene]-4-methylpyridine-2,6-dione

C30H30N2O3 — CID 88953979

IUPAC(5Z)-3-acetyl-1-benzyl-5-[(2E)-2-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)ethylidene]-4-methylpyridine-2,6-dione
SMILESCC(=O)C1=C(C)/C(=C/C=C2/N3CCCc4cccc(c43)C2(C)C)C(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C30H30N2O3/c1-19-23(28(34)32(29(35)26(19)20(2)33)18-21-10-6-5-7-11-21)15-16-25-30(3,4)24-14-8-12-22-13-9-17-31(25)27(22)24/h5-8,10-12,14-16H,9,13,17-18H2,1-4H3/b23-15-,25-16+
InChIKeyXSRKGWOSCPNMOA-DDDAEUOASA-N
MW466.58 g/mol
LogP5.02
Rot. Bonds4

About (5Z)-3-acetyl-1-benzyl-5-[(2E)-2-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)ethylidene]-4-methylpyridine-2,6-dione

(5Z)-3-acetyl-1-benzyl-5-[(2E)-2-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)ethylidene]-4-methylpyridine-2,6-dione (PubChem CID 88953979) has the molecular formula C30H30N2O3 and a molecular weight of 466.58 g/mol. Its IUPAC name is (5Z)-3-acetyl-1-benzyl-5-[(2E)-2-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)ethylidene]-4-methylpyridine-2,6-dione.

Molecular Properties

Compound Name(5Z)-3-acetyl-1-benzyl-5-[(2E)-2-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)ethylidene]-4-methylpyridine-2,6-dione
PubChem CID88953979
Molecular FormulaC30H30N2O3
Molecular Weight466.58 g/mol
Exact Mass466.23
IUPAC Name(5Z)-3-acetyl-1-benzyl-5-[(2E)-2-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)ethylidene]-4-methylpyridine-2,6-dione
SMILESCC(=O)C1=C(C)/C(=C/C=C2/N3CCCc4cccc(c43)C2(C)C)C(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C30H30N2O3/c1-19-23(28(34)32(29(35)26(19)20(2)33)18-21-10-6-5-7-11-21)15-16-25-30(3,4)24-14-8-12-22-13-9-17-31(25)27(22)24/h5-8,10-12,14-16H,9,13,17-18H2,1-4H3/b23-15-,25-16+
InChIKeyXSRKGWOSCPNMOA-DDDAEUOASA-N
XLogP5.02
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.58
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-acetyl-1-benzyl-5-[(2E)-2-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)ethylidene]-4-methylpyridine-2,6-dione?
The IUPAC name of (5Z)-3-acetyl-1-benzyl-5-[(2E)-2-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)ethylidene]-4-methylpyridine-2,6-dione (CID 88953979) is (5Z)-3-acetyl-1-benzyl-5-[(2E)-2-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)ethylidene]-4-methylpyridine-2,6-dione.
What is the SMILES notation for (5Z)-3-acetyl-1-benzyl-5-[(2E)-2-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)ethylidene]-4-methylpyridine-2,6-dione?
The canonical SMILES for (5Z)-3-acetyl-1-benzyl-5-[(2E)-2-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)ethylidene]-4-methylpyridine-2,6-dione is CC(=O)C1=C(C)/C(=C/C=C2/N3CCCc4cccc(c43)C2(C)C)C(=O)N(Cc2ccccc2)C1=O.
What is the InChIKey of (5Z)-3-acetyl-1-benzyl-5-[(2E)-2-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)ethylidene]-4-methylpyridine-2,6-dione?
The InChIKey is XSRKGWOSCPNMOA-DDDAEUOASA-N. The full InChI is InChI=1S/C30H30N2O3/c1-19-23(28(34)32(29(35)26(19)20(2)33)18-21-10-6-5-7-11-21)15-16-25-30(3,4)24-14-8-12-22-13-9-17-31(25)27(22)24/h5-8,10-12,14-16H,9,13,17-18H2,1-4H3/b23-15-,25-16+.
What are the key properties of (5Z)-3-acetyl-1-benzyl-5-[(2E)-2-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)ethylidene]-4-methylpyridine-2,6-dione?
(5Z)-3-acetyl-1-benzyl-5-[(2E)-2-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)ethylidene]-4-methylpyridine-2,6-dione has a molecular weight of 466.58 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-acetyl-1-benzyl-5-[(2E)-2-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)ethylidene]-4-methylpyridine-2,6-dione is sourced from PubChem (CID 88953979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).