methyl 4-(2,6-diazaspiro[3.3]heptane-2-carbonyl)-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]benzoate

C25H21N3O5 — CID 168938787

IUPACmethyl 4-(2,6-diazaspiro[3.3]heptane-2-carbonyl)-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CC3(CNC3)C2)cc1C#CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H21N3O5/c1-33-24(32)18-9-8-17(21(29)27-14-25(15-27)12-26-13-25)11-16(18)5-4-10-28-22(30)19-6-2-3-7-20(19)23(28)31/h2-3,6-9,11,26H,10,12-15H2,1H3
InChIKeyPZAQPOZZDATRDZ-UHFFFAOYSA-N
MW443.46 g/mol
LogP1.17
Rot. Bonds3

About methyl 4-(2,6-diazaspiro[3.3]heptane-2-carbonyl)-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]benzoate

methyl 4-(2,6-diazaspiro[3.3]heptane-2-carbonyl)-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]benzoate (PubChem CID 168938787) has the molecular formula C25H21N3O5 and a molecular weight of 443.46 g/mol. Its IUPAC name is methyl 4-(2,6-diazaspiro[3.3]heptane-2-carbonyl)-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]benzoate.

Molecular Properties

Compound Namemethyl 4-(2,6-diazaspiro[3.3]heptane-2-carbonyl)-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]benzoate
PubChem CID168938787
Molecular FormulaC25H21N3O5
Molecular Weight443.46 g/mol
Exact Mass443.15
IUPAC Namemethyl 4-(2,6-diazaspiro[3.3]heptane-2-carbonyl)-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CC3(CNC3)C2)cc1C#CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H21N3O5/c1-33-24(32)18-9-8-17(21(29)27-14-25(15-27)12-26-13-25)11-16(18)5-4-10-28-22(30)19-6-2-3-7-20(19)23(28)31/h2-3,6-9,11,26H,10,12-15H2,1H3
InChIKeyPZAQPOZZDATRDZ-UHFFFAOYSA-N
XLogP1.17
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,6-diazaspiro[3.3]heptane-2-carbonyl)-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]benzoate?
The IUPAC name of methyl 4-(2,6-diazaspiro[3.3]heptane-2-carbonyl)-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]benzoate (CID 168938787) is methyl 4-(2,6-diazaspiro[3.3]heptane-2-carbonyl)-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]benzoate.
What is the SMILES notation for methyl 4-(2,6-diazaspiro[3.3]heptane-2-carbonyl)-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]benzoate?
The canonical SMILES for methyl 4-(2,6-diazaspiro[3.3]heptane-2-carbonyl)-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]benzoate is COC(=O)c1ccc(C(=O)N2CC3(CNC3)C2)cc1C#CCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl 4-(2,6-diazaspiro[3.3]heptane-2-carbonyl)-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]benzoate?
The InChIKey is PZAQPOZZDATRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O5/c1-33-24(32)18-9-8-17(21(29)27-14-25(15-27)12-26-13-25)11-16(18)5-4-10-28-22(30)19-6-2-3-7-20(19)23(28)31/h2-3,6-9,11,26H,10,12-15H2,1H3.
What are the key properties of methyl 4-(2,6-diazaspiro[3.3]heptane-2-carbonyl)-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]benzoate?
methyl 4-(2,6-diazaspiro[3.3]heptane-2-carbonyl)-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]benzoate has a molecular weight of 443.46 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,6-diazaspiro[3.3]heptane-2-carbonyl)-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]benzoate is sourced from PubChem (CID 168938787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).