2-[3-[5-(4-morpholin-4-ylphenyl)tetrazol-2-yl]propyl]isoindole-1,3-dione

C22H22N6O3 — CID 653136

IUPAC2-[3-[5-(4-morpholin-4-ylphenyl)tetrazol-2-yl]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCn1nnc(-c2ccc(N3CCOCC3)cc2)n1
InChIInChI=1S/C22H22N6O3/c29-21-18-4-1-2-5-19(18)22(30)27(21)10-3-11-28-24-20(23-25-28)16-6-8-17(9-7-16)26-12-14-31-15-13-26/h1-2,4-9H,3,10-15H2
InChIKeySEKUARJUTVJMBX-UHFFFAOYSA-N
MW418.46 g/mol
LogP1.86
Rot. Bonds6

About 2-[3-[5-(4-morpholin-4-ylphenyl)tetrazol-2-yl]propyl]isoindole-1,3-dione

2-[3-[5-(4-morpholin-4-ylphenyl)tetrazol-2-yl]propyl]isoindole-1,3-dione (PubChem CID 653136) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is 2-[3-[5-(4-morpholin-4-ylphenyl)tetrazol-2-yl]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[5-(4-morpholin-4-ylphenyl)tetrazol-2-yl]propyl]isoindole-1,3-dione
PubChem CID653136
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Name2-[3-[5-(4-morpholin-4-ylphenyl)tetrazol-2-yl]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCn1nnc(-c2ccc(N3CCOCC3)cc2)n1
InChIInChI=1S/C22H22N6O3/c29-21-18-4-1-2-5-19(18)22(30)27(21)10-3-11-28-24-20(23-25-28)16-6-8-17(9-7-16)26-12-14-31-15-13-26/h1-2,4-9H,3,10-15H2
InChIKeySEKUARJUTVJMBX-UHFFFAOYSA-N
XLogP1.86
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[2-[(4-chlorophenyl)methyl]tetrazol-5-yl]phenyl]morpholine
CID 648488
2-[2-(4-morpholin-4-ylphenyl)-2-oxoethyl]isoindole-1,3-dione
CID 54215076
2-(12-morpholin-4-yldodecyl)isoindole-1,3-dione
CID 56974133
3-[3-(5-phenyltetrazol-2-yl)propyl]-1,3-oxazolidin-2-one
CID 47772331
1-[(3R)-3-methylpiperidin-1-yl]-2-[5-(4-morpholin-4-ylphenyl)tetrazol-2-yl]ethanone
CID 1136669
N-(4-fluorophenyl)-2-[5-(4-morpholin-4-ylphenyl)tetrazol-2-yl]acetamide
CID 1166105
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(4-morpholin-4-ylphenyl)tetrazol-2-yl]ethanone
CID 1175345
4-[2-(5-pyridin-4-yltetrazol-2-yl)ethyl]morpholine
CID 859200
2-(6-morpholin-4-yl-6-oxohexyl)isoindole-1,3-dione
CID 3620620
2-[2-[5-(3-methoxyphenyl)tetrazol-2-yl]ethyl]isoindole-1,3-dione
CID 17452041
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]isoindole-1,3-dione
CID 69480980

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(4-morpholin-4-ylphenyl)tetrazol-2-yl]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[5-(4-morpholin-4-ylphenyl)tetrazol-2-yl]propyl]isoindole-1,3-dione (CID 653136) is 2-[3-[5-(4-morpholin-4-ylphenyl)tetrazol-2-yl]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[5-(4-morpholin-4-ylphenyl)tetrazol-2-yl]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[5-(4-morpholin-4-ylphenyl)tetrazol-2-yl]propyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCn1nnc(-c2ccc(N3CCOCC3)cc2)n1.
What is the InChIKey of 2-[3-[5-(4-morpholin-4-ylphenyl)tetrazol-2-yl]propyl]isoindole-1,3-dione?
The InChIKey is SEKUARJUTVJMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3/c29-21-18-4-1-2-5-19(18)22(30)27(21)10-3-11-28-24-20(23-25-28)16-6-8-17(9-7-16)26-12-14-31-15-13-26/h1-2,4-9H,3,10-15H2.
What are the key properties of 2-[3-[5-(4-morpholin-4-ylphenyl)tetrazol-2-yl]propyl]isoindole-1,3-dione?
2-[3-[5-(4-morpholin-4-ylphenyl)tetrazol-2-yl]propyl]isoindole-1,3-dione has a molecular weight of 418.46 g/mol, XLogP of 1.86, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-(4-morpholin-4-ylphenyl)tetrazol-2-yl]propyl]isoindole-1,3-dione is sourced from PubChem (CID 653136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).