benzyl 5-(1,3-dioxoisoindol-2-yl)-2-(1,4,7-triazonan-1-yl)pentanoate

C26H32N4O4 — CID 58232891

IUPACbenzyl 5-(1,3-dioxoisoindol-2-yl)-2-(1,4,7-triazonan-1-yl)pentanoate
SMILESO=C(OCc1ccccc1)C(CCCN1C(=O)c2ccccc2C1=O)N1CCNCCNCC1
InChIInChI=1S/C26H32N4O4/c31-24-21-9-4-5-10-22(21)25(32)30(24)16-6-11-23(29-17-14-27-12-13-28-15-18-29)26(33)34-19-20-7-2-1-3-8-20/h1-5,7-10,23,27-28H,6,11-19H2
InChIKeyULRVVQTXCSOAEP-UHFFFAOYSA-N
MW464.57 g/mol
LogP1.67
Rot. Bonds8

About benzyl 5-(1,3-dioxoisoindol-2-yl)-2-(1,4,7-triazonan-1-yl)pentanoate

benzyl 5-(1,3-dioxoisoindol-2-yl)-2-(1,4,7-triazonan-1-yl)pentanoate (PubChem CID 58232891) has the molecular formula C26H32N4O4 and a molecular weight of 464.57 g/mol. Its IUPAC name is benzyl 5-(1,3-dioxoisoindol-2-yl)-2-(1,4,7-triazonan-1-yl)pentanoate.

Molecular Properties

Compound Namebenzyl 5-(1,3-dioxoisoindol-2-yl)-2-(1,4,7-triazonan-1-yl)pentanoate
PubChem CID58232891
Molecular FormulaC26H32N4O4
Molecular Weight464.57 g/mol
Exact Mass464.24
IUPAC Namebenzyl 5-(1,3-dioxoisoindol-2-yl)-2-(1,4,7-triazonan-1-yl)pentanoate
SMILESO=C(OCc1ccccc1)C(CCCN1C(=O)c2ccccc2C1=O)N1CCNCCNCC1
InChIInChI=1S/C26H32N4O4/c31-24-21-9-4-5-10-22(21)25(32)30(24)16-6-11-23(29-17-14-27-12-13-28-15-18-29)26(33)34-19-20-7-2-1-3-8-20/h1-5,7-10,23,27-28H,6,11-19H2
InChIKeyULRVVQTXCSOAEP-UHFFFAOYSA-N
XLogP1.67
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl 5-(1,3-dioxoisoindol-2-yl)-2-[4-(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoate
CID 143202833
propan-2-yl 4-(1,3-dioxoisoindol-2-yl)-2-(1,4,7,10-tetrazacyclododec-1-yl)butanoate
CID 14951029
[(3R)-8-(1,3-dioxoisoindol-2-yl)-1-oxo-1-phenylmethoxy-2-phenylmethoxycarbonyloctan-3-yl]-hydroxy-oxophosphanium
CID 67826499
benzyl (2S)-2-(1,3-dioxoisoindol-2-yl)-6-hydroxy-6-methylheptanoate
CID 10763243
ethyl 4-(1,3-dioxoisoindol-2-yl)-2-(4-phenylpiperazin-1-yl)butanoate
CID 10622087
ethyl 2-(4-benzylpiperidin-1-yl)-4-(1,3-dioxoisoindol-2-yl)butanoate
CID 10670476
4-phenyl-2-(1,4,7,10-tetrazacyclododec-1-yl)butanoic acid
CID 141113240
benzyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 11154253
2-(1,3-dioxoisoindol-2-yl)acetic acid;piperazine
CID 21152099
[7-(1,3-dioxoisoindol-2-yl)-1-(phenylmethoxycarbonylamino)heptyl]-methoxyphosphinic acid
CID 88878050
(2S)-5-(1,3-dioxoisoindol-2-yl)-2-hydroxypentanoic acid
CID 22795885
methyl 2-(1,4-diazepan-1-yl)-4-phenylbutanoate
CID 62879745

Frequently Asked Questions

What is the IUPAC name of benzyl 5-(1,3-dioxoisoindol-2-yl)-2-(1,4,7-triazonan-1-yl)pentanoate?
The IUPAC name of benzyl 5-(1,3-dioxoisoindol-2-yl)-2-(1,4,7-triazonan-1-yl)pentanoate (CID 58232891) is benzyl 5-(1,3-dioxoisoindol-2-yl)-2-(1,4,7-triazonan-1-yl)pentanoate.
What is the SMILES notation for benzyl 5-(1,3-dioxoisoindol-2-yl)-2-(1,4,7-triazonan-1-yl)pentanoate?
The canonical SMILES for benzyl 5-(1,3-dioxoisoindol-2-yl)-2-(1,4,7-triazonan-1-yl)pentanoate is O=C(OCc1ccccc1)C(CCCN1C(=O)c2ccccc2C1=O)N1CCNCCNCC1.
What is the InChIKey of benzyl 5-(1,3-dioxoisoindol-2-yl)-2-(1,4,7-triazonan-1-yl)pentanoate?
The InChIKey is ULRVVQTXCSOAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4/c31-24-21-9-4-5-10-22(21)25(32)30(24)16-6-11-23(29-17-14-27-12-13-28-15-18-29)26(33)34-19-20-7-2-1-3-8-20/h1-5,7-10,23,27-28H,6,11-19H2.
What are the key properties of benzyl 5-(1,3-dioxoisoindol-2-yl)-2-(1,4,7-triazonan-1-yl)pentanoate?
benzyl 5-(1,3-dioxoisoindol-2-yl)-2-(1,4,7-triazonan-1-yl)pentanoate has a molecular weight of 464.57 g/mol, XLogP of 1.67, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-(1,3-dioxoisoindol-2-yl)-2-(1,4,7-triazonan-1-yl)pentanoate is sourced from PubChem (CID 58232891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).