5-[2-[6-[[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]-1,2-oxazol-3-one

C26H41N3O4 — CID 22885427

IUPAC5-[2-[6-[[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]-1,2-oxazol-3-one
SMILESCCCN(CCCCCCNCCc1cc(=O)[nH]o1)[C@H]1CCc2c(ccc(OC)c2OC)C1
InChIInChI=1S/C26H41N3O4/c1-4-16-29(17-8-6-5-7-14-27-15-13-22-19-25(30)28-33-22)21-10-11-23-20(18-21)9-12-24(31-2)26(23)32-3/h9,12,19,21,27H,4-8,10-11,13-18H2,1-3H3,(H,28,30)/t21-/m0/s1
InChIKeyMXMLNWAIGDJCII-NRFANRHFSA-N
MW459.63 g/mol
LogP3.95
Rot. Bonds15

About 5-[2-[6-[[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]-1,2-oxazol-3-one

5-[2-[6-[[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]-1,2-oxazol-3-one (PubChem CID 22885427) has the molecular formula C26H41N3O4 and a molecular weight of 459.63 g/mol. Its IUPAC name is 5-[2-[6-[[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]-1,2-oxazol-3-one.

Molecular Properties

Compound Name5-[2-[6-[[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]-1,2-oxazol-3-one
PubChem CID22885427
Molecular FormulaC26H41N3O4
Molecular Weight459.63 g/mol
Exact Mass459.31
IUPAC Name5-[2-[6-[[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]-1,2-oxazol-3-one
SMILESCCCN(CCCCCCNCCc1cc(=O)[nH]o1)[C@H]1CCc2c(ccc(OC)c2OC)C1
InChIInChI=1S/C26H41N3O4/c1-4-16-29(17-8-6-5-7-14-27-15-13-22-19-25(30)28-33-22)21-10-11-23-20(18-21)9-12-24(31-2)26(23)32-3/h9,12,19,21,27H,4-8,10-11,13-18H2,1-3H3,(H,28,30)/t21-/m0/s1
InChIKeyMXMLNWAIGDJCII-NRFANRHFSA-N
XLogP3.95
TPSA79.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.63
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[6-[[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]-1,2-oxazol-3-one?
The IUPAC name of 5-[2-[6-[[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]-1,2-oxazol-3-one (CID 22885427) is 5-[2-[6-[[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]-1,2-oxazol-3-one.
What is the SMILES notation for 5-[2-[6-[[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]-1,2-oxazol-3-one?
The canonical SMILES for 5-[2-[6-[[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]-1,2-oxazol-3-one is CCCN(CCCCCCNCCc1cc(=O)[nH]o1)[C@H]1CCc2c(ccc(OC)c2OC)C1.
What is the InChIKey of 5-[2-[6-[[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]-1,2-oxazol-3-one?
The InChIKey is MXMLNWAIGDJCII-NRFANRHFSA-N. The full InChI is InChI=1S/C26H41N3O4/c1-4-16-29(17-8-6-5-7-14-27-15-13-22-19-25(30)28-33-22)21-10-11-23-20(18-21)9-12-24(31-2)26(23)32-3/h9,12,19,21,27H,4-8,10-11,13-18H2,1-3H3,(H,28,30)/t21-/m0/s1.
What are the key properties of 5-[2-[6-[[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]-1,2-oxazol-3-one?
5-[2-[6-[[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]-1,2-oxazol-3-one has a molecular weight of 459.63 g/mol, XLogP of 3.95, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[6-[[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]-1,2-oxazol-3-one is sourced from PubChem (CID 22885427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).