methyl 4-(4-cyano-1,4-azaborinane-1-carbonyl)-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]benzoate

C25H20BN3O5 — CID 174079095

IUPACmethyl 4-(4-cyano-1,4-azaborinane-1-carbonyl)-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCB(C#N)CC2)cc1C#CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H20BN3O5/c1-34-25(33)19-9-8-18(22(30)28-13-10-26(16-27)11-14-28)15-17(19)5-4-12-29-23(31)20-6-2-3-7-21(20)24(29)32/h2-3,6-9,15H,10-14H2,1H3
InChIKeyAMTAPVUDKDXZBR-UHFFFAOYSA-N
MW453.26 g/mol
LogP2.13
Rot. Bonds3

About methyl 4-(4-cyano-1,4-azaborinane-1-carbonyl)-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]benzoate

methyl 4-(4-cyano-1,4-azaborinane-1-carbonyl)-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]benzoate (PubChem CID 174079095) has the molecular formula C25H20BN3O5 and a molecular weight of 453.26 g/mol. Its IUPAC name is methyl 4-(4-cyano-1,4-azaborinane-1-carbonyl)-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]benzoate.

Molecular Properties

Compound Namemethyl 4-(4-cyano-1,4-azaborinane-1-carbonyl)-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]benzoate
PubChem CID174079095
Molecular FormulaC25H20BN3O5
Molecular Weight453.26 g/mol
Exact Mass453.15
IUPAC Namemethyl 4-(4-cyano-1,4-azaborinane-1-carbonyl)-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCB(C#N)CC2)cc1C#CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H20BN3O5/c1-34-25(33)19-9-8-18(22(30)28-13-10-26(16-27)11-14-28)15-17(19)5-4-12-29-23(31)20-6-2-3-7-21(20)24(29)32/h2-3,6-9,15H,10-14H2,1H3
InChIKeyAMTAPVUDKDXZBR-UHFFFAOYSA-N
XLogP2.13
TPSA107.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.26
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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
methyl 4-bromo-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]benzoate
CID 168938521
methyl 4-(2,6-diazaspiro[3.3]heptan-2-yl)-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]benzoate
CID 168938653
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
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-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate
CID 168938662
dimethyl 2-cyanobenzene-1,4-dicarboxylate
CID 604834
methyl 2-cyano-5-(1,3-dioxoisoindol-2-yl)benzoate
CID 168517112
2-[2-[4-(4-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 110365431
methyl 2-nitro-4-(piperidine-1-carbonyl)benzoate
CID 134117761
2-[3-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 108534205
2-(1,3-dioxoisoindol-2-yl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]acetamide
CID 108763681

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-cyano-1,4-azaborinane-1-carbonyl)-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]benzoate?
The IUPAC name of methyl 4-(4-cyano-1,4-azaborinane-1-carbonyl)-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]benzoate (CID 174079095) is methyl 4-(4-cyano-1,4-azaborinane-1-carbonyl)-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]benzoate.
What is the SMILES notation for methyl 4-(4-cyano-1,4-azaborinane-1-carbonyl)-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]benzoate?
The canonical SMILES for methyl 4-(4-cyano-1,4-azaborinane-1-carbonyl)-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]benzoate is COC(=O)c1ccc(C(=O)N2CCB(C#N)CC2)cc1C#CCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl 4-(4-cyano-1,4-azaborinane-1-carbonyl)-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]benzoate?
The InChIKey is AMTAPVUDKDXZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BN3O5/c1-34-25(33)19-9-8-18(22(30)28-13-10-26(16-27)11-14-28)15-17(19)5-4-12-29-23(31)20-6-2-3-7-21(20)24(29)32/h2-3,6-9,15H,10-14H2,1H3.
What are the key properties of methyl 4-(4-cyano-1,4-azaborinane-1-carbonyl)-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]benzoate?
methyl 4-(4-cyano-1,4-azaborinane-1-carbonyl)-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]benzoate has a molecular weight of 453.26 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-cyano-1,4-azaborinane-1-carbonyl)-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]benzoate is sourced from PubChem (CID 174079095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).