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

C24H21N3O4 — CID 168938653

IUPACmethyl 4-(2,6-diazaspiro[3.3]heptan-2-yl)-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]benzoate
SMILESCOC(=O)c1ccc(N2CC3(CNC3)C2)cc1C#CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H21N3O4/c1-31-23(30)18-9-8-17(26-14-24(15-26)12-25-13-24)11-16(18)5-4-10-27-21(28)19-6-2-3-7-20(19)22(27)29/h2-3,6-9,11,25H,10,12-15H2,1H3
InChIKeyAGNXBFHXETVVDN-UHFFFAOYSA-N
MW415.45 g/mol
LogP1.53
Rot. Bonds3

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

methyl 4-(2,6-diazaspiro[3.3]heptan-2-yl)-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]benzoate (PubChem CID 168938653) has the molecular formula C24H21N3O4 and a molecular weight of 415.45 g/mol. Its IUPAC name is methyl 4-(2,6-diazaspiro[3.3]heptan-2-yl)-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]benzoate.

Molecular Properties

Compound Namemethyl 4-(2,6-diazaspiro[3.3]heptan-2-yl)-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]benzoate
PubChem CID168938653
Molecular FormulaC24H21N3O4
Molecular Weight415.45 g/mol
Exact Mass415.15
IUPAC Namemethyl 4-(2,6-diazaspiro[3.3]heptan-2-yl)-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]benzoate
SMILESCOC(=O)c1ccc(N2CC3(CNC3)C2)cc1C#CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H21N3O4/c1-31-23(30)18-9-8-17(26-14-24(15-26)12-25-13-24)11-16(18)5-4-10-27-21(28)19-6-2-3-7-20(19)22(27)29/h2-3,6-9,11,25H,10,12-15H2,1H3
InChIKeyAGNXBFHXETVVDN-UHFFFAOYSA-N
XLogP1.53
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 51.53
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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Related Compounds

methyl 4-(2,6-diazaspiro[3.3]heptane-2-carbonyl)-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]benzoate
CID 168938787
tert-butyl 6-[3-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]-4-methoxycarbonylphenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 168938801
methyl 4-bromo-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]benzoate
CID 168938521
tert-butyl 2-[3-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]-4-methoxycarbonylphenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 168938744
methyl 4-(4-cyano-1,4-azaborinane-1-carbonyl)-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]benzoate
CID 174079095
methyl 2-(3-aminoprop-1-ynyl)-4-(2,6-diazaspiro[3.3]heptane-2-carbonyl)benzoate
CID 168938684
methyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate
CID 168938662
methyl 2-cyano-5-(1,3-dioxoisoindol-2-yl)benzoate
CID 168517112
methyl 2-(3-aminoprop-1-ynyl)-5-(3-oxopiperazin-1-yl)benzoate
CID 172549052
2-[3-(3,4,5-trimethoxyphenyl)prop-2-ynyl]isoindole-1,3-dione
CID 134973838
2-(3-phenylprop-2-ynyl)isoindole-1,3-dione
CID 808056
methyl 6-(1,3-dioxoisoindol-2-yl)naphthalene-1-carboxylate
CID 67632360

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,6-diazaspiro[3.3]heptan-2-yl)-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]benzoate?
The IUPAC name of methyl 4-(2,6-diazaspiro[3.3]heptan-2-yl)-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]benzoate (CID 168938653) is methyl 4-(2,6-diazaspiro[3.3]heptan-2-yl)-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]benzoate.
What is the SMILES notation for methyl 4-(2,6-diazaspiro[3.3]heptan-2-yl)-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]benzoate?
The canonical SMILES for methyl 4-(2,6-diazaspiro[3.3]heptan-2-yl)-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]benzoate is COC(=O)c1ccc(N2CC3(CNC3)C2)cc1C#CCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl 4-(2,6-diazaspiro[3.3]heptan-2-yl)-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]benzoate?
The InChIKey is AGNXBFHXETVVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4/c1-31-23(30)18-9-8-17(26-14-24(15-26)12-25-13-24)11-16(18)5-4-10-27-21(28)19-6-2-3-7-20(19)22(27)29/h2-3,6-9,11,25H,10,12-15H2,1H3.
What are the key properties of methyl 4-(2,6-diazaspiro[3.3]heptan-2-yl)-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]benzoate?
methyl 4-(2,6-diazaspiro[3.3]heptan-2-yl)-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]benzoate has a molecular weight of 415.45 g/mol, XLogP of 1.53, 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]heptan-2-yl)-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]benzoate is sourced from PubChem (CID 168938653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).