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

C27H35N3O5 — CID 25198221

IUPAC[(1S,7R)-8,11-dimethyl-3,5-dioxo-4-[3-(4-phenylpiperazin-1-yl)propoxy]-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(OCCCN3CCN(c4ccccc4)CC3)C(=O)C12
InChIInChI=1S/C27H35N3O5/c1-18-16-27(35-20(3)31)17-19(2)22(18)23-24(27)26(33)30(25(23)32)34-15-7-10-28-11-13-29(14-12-28)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
InChIKeyTWMICGSNKYQXQR-SVGKWFGYSA-N
MW481.59 g/mol
LogP2.65
Rot. Bonds7

About [(1S,7R)-8,11-dimethyl-3,5-dioxo-4-[3-(4-phenylpiperazin-1-yl)propoxy]-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)propoxy]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate (PubChem CID 25198221) has the molecular formula C27H35N3O5 and a molecular weight of 481.59 g/mol. Its IUPAC name is [(1S,7R)-8,11-dimethyl-3,5-dioxo-4-[3-(4-phenylpiperazin-1-yl)propoxy]-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)propoxy]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate
PubChem CID25198221
Molecular FormulaC27H35N3O5
Molecular Weight481.59 g/mol
Exact Mass481.26
IUPAC Name[(1S,7R)-8,11-dimethyl-3,5-dioxo-4-[3-(4-phenylpiperazin-1-yl)propoxy]-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(OCCCN3CCN(c4ccccc4)CC3)C(=O)C12
InChIInChI=1S/C27H35N3O5/c1-18-16-27(35-20(3)31)17-19(2)22(18)23-24(27)26(33)30(25(23)32)34-15-7-10-28-11-13-29(14-12-28)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
InChIKeyTWMICGSNKYQXQR-SVGKWFGYSA-N
XLogP2.65
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)propoxy]-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)propoxy]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate (CID 25198221) is [(1S,7R)-8,11-dimethyl-3,5-dioxo-4-[3-(4-phenylpiperazin-1-yl)propoxy]-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)propoxy]-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)propoxy]-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(OCCCN3CCN(c4ccccc4)CC3)C(=O)C12.
What is the InChIKey of [(1S,7R)-8,11-dimethyl-3,5-dioxo-4-[3-(4-phenylpiperazin-1-yl)propoxy]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate?
The InChIKey is TWMICGSNKYQXQR-SVGKWFGYSA-N. The full InChI is InChI=1S/C27H35N3O5/c1-18-16-27(35-20(3)31)17-19(2)22(18)23-24(27)26(33)30(25(23)32)34-15-7-10-28-11-13-29(14-12-28)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)propoxy]-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)propoxy]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate has a molecular weight of 481.59 g/mol, XLogP of 2.65, 7 rotatable bonds, 0 hydrogen bond donors, and 7 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)propoxy]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate is sourced from PubChem (CID 25198221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).