[(1S,7R)-8,11-dimethyl-3,5-dioxo-4-[3-(4-phenylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate

C27H35N3O4 — CID 25198069

IUPAC[(1S,7R)-8,11-dimethyl-3,5-dioxo-4-[3-(4-phenylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate
SMILESCC(=O)O[C@]12C=C(C)[C@H](C(C)C1)C1C(=O)N(CCCN3CCN(c4ccccc4)CC3)C(=O)C12
InChIInChI=1S/C27H35N3O4/c1-18-16-27(34-20(3)31)17-19(2)22(18)23-24(27)26(33)30(25(23)32)11-7-10-28-12-14-29(15-13-28)21-8-5-4-6-9-21/h4-6,8-9,16,19,22-24H,7,10-15,17H2,1-3H3/t19?,22-,23?,24?,27-/m1/s1
InChIKeyWYGBIRAMGFCIIV-SVGKWFGYSA-N
MW465.59 g/mol
LogP2.72
Rot. Bonds6

About [(1S,7R)-8,11-dimethyl-3,5-dioxo-4-[3-(4-phenylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate

[(1S,7R)-8,11-dimethyl-3,5-dioxo-4-[3-(4-phenylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate (PubChem CID 25198069) has the molecular formula C27H35N3O4 and a molecular weight of 465.59 g/mol. Its IUPAC name is [(1S,7R)-8,11-dimethyl-3,5-dioxo-4-[3-(4-phenylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,7R)-8,11-dimethyl-3,5-dioxo-4-[3-(4-phenylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate
PubChem CID25198069
Molecular FormulaC27H35N3O4
Molecular Weight465.59 g/mol
Exact Mass465.26
IUPAC Name[(1S,7R)-8,11-dimethyl-3,5-dioxo-4-[3-(4-phenylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate
SMILESCC(=O)O[C@]12C=C(C)[C@H](C(C)C1)C1C(=O)N(CCCN3CCN(c4ccccc4)CC3)C(=O)C12
InChIInChI=1S/C27H35N3O4/c1-18-16-27(34-20(3)31)17-19(2)22(18)23-24(27)26(33)30(25(23)32)11-7-10-28-12-14-29(15-13-28)21-8-5-4-6-9-21/h4-6,8-9,16,19,22-24H,7,10-15,17H2,1-3H3/t19?,22-,23?,24?,27-/m1/s1
InChIKeyWYGBIRAMGFCIIV-SVGKWFGYSA-N
XLogP2.72
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,7R)-8,11-dimethyl-3,5-dioxo-4-[3-(4-phenylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate?
The IUPAC name of [(1S,7R)-8,11-dimethyl-3,5-dioxo-4-[3-(4-phenylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate (CID 25198069) is [(1S,7R)-8,11-dimethyl-3,5-dioxo-4-[3-(4-phenylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate.
What is the SMILES notation for [(1S,7R)-8,11-dimethyl-3,5-dioxo-4-[3-(4-phenylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate?
The canonical SMILES for [(1S,7R)-8,11-dimethyl-3,5-dioxo-4-[3-(4-phenylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate is CC(=O)O[C@]12C=C(C)[C@H](C(C)C1)C1C(=O)N(CCCN3CCN(c4ccccc4)CC3)C(=O)C12.
What is the InChIKey of [(1S,7R)-8,11-dimethyl-3,5-dioxo-4-[3-(4-phenylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate?
The InChIKey is WYGBIRAMGFCIIV-SVGKWFGYSA-N. The full InChI is InChI=1S/C27H35N3O4/c1-18-16-27(34-20(3)31)17-19(2)22(18)23-24(27)26(33)30(25(23)32)11-7-10-28-12-14-29(15-13-28)21-8-5-4-6-9-21/h4-6,8-9,16,19,22-24H,7,10-15,17H2,1-3H3/t19?,22-,23?,24?,27-/m1/s1.
What are the key properties of [(1S,7R)-8,11-dimethyl-3,5-dioxo-4-[3-(4-phenylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate?
[(1S,7R)-8,11-dimethyl-3,5-dioxo-4-[3-(4-phenylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate has a molecular weight of 465.59 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,7R)-8,11-dimethyl-3,5-dioxo-4-[3-(4-phenylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate is sourced from PubChem (CID 25198069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).