azane;benzyl 3-phenyl-1-oxa-2,9-diazaspiro[4.6]undec-2-ene-9-carboxylate

C22H27N3O3 — CID 69320358

IUPACazane;benzyl 3-phenyl-1-oxa-2,9-diazaspiro[4.6]undec-2-ene-9-carboxylate
SMILESN.O=C(OCc1ccccc1)N1CCCC2(CC1)CC(c1ccccc1)=NO2
InChIInChI=1S/C22H24N2O3.H3N/c25-21(26-17-18-8-3-1-4-9-18)24-14-7-12-22(13-15-24)16-20(23-27-22)19-10-5-2-6-11-19;/h1-6,8-11H,7,12-17H2;1H3
InChIKeySGAVMYVYVPYCOF-UHFFFAOYSA-N
MW381.48 g/mol
LogP4.53
Rot. Bonds3

About azane;benzyl 3-phenyl-1-oxa-2,9-diazaspiro[4.6]undec-2-ene-9-carboxylate

azane;benzyl 3-phenyl-1-oxa-2,9-diazaspiro[4.6]undec-2-ene-9-carboxylate (PubChem CID 69320358) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is azane;benzyl 3-phenyl-1-oxa-2,9-diazaspiro[4.6]undec-2-ene-9-carboxylate.

Molecular Properties

Compound Nameazane;benzyl 3-phenyl-1-oxa-2,9-diazaspiro[4.6]undec-2-ene-9-carboxylate
PubChem CID69320358
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Nameazane;benzyl 3-phenyl-1-oxa-2,9-diazaspiro[4.6]undec-2-ene-9-carboxylate
SMILESN.O=C(OCc1ccccc1)N1CCCC2(CC1)CC(c1ccccc1)=NO2
InChIInChI=1S/C22H24N2O3.H3N/c25-21(26-17-18-8-3-1-4-9-18)24-14-7-12-22(13-15-24)16-20(23-27-22)19-10-5-2-6-11-19;/h1-6,8-11H,7,12-17H2;1H3
InChIKeySGAVMYVYVPYCOF-UHFFFAOYSA-N
XLogP4.53
TPSA86.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of azane;benzyl 3-phenyl-1-oxa-2,9-diazaspiro[4.6]undec-2-ene-9-carboxylate?
The IUPAC name of azane;benzyl 3-phenyl-1-oxa-2,9-diazaspiro[4.6]undec-2-ene-9-carboxylate (CID 69320358) is azane;benzyl 3-phenyl-1-oxa-2,9-diazaspiro[4.6]undec-2-ene-9-carboxylate.
What is the SMILES notation for azane;benzyl 3-phenyl-1-oxa-2,9-diazaspiro[4.6]undec-2-ene-9-carboxylate?
The canonical SMILES for azane;benzyl 3-phenyl-1-oxa-2,9-diazaspiro[4.6]undec-2-ene-9-carboxylate is N.O=C(OCc1ccccc1)N1CCCC2(CC1)CC(c1ccccc1)=NO2.
What is the InChIKey of azane;benzyl 3-phenyl-1-oxa-2,9-diazaspiro[4.6]undec-2-ene-9-carboxylate?
The InChIKey is SGAVMYVYVPYCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3.H3N/c25-21(26-17-18-8-3-1-4-9-18)24-14-7-12-22(13-15-24)16-20(23-27-22)19-10-5-2-6-11-19;/h1-6,8-11H,7,12-17H2;1H3.
What are the key properties of azane;benzyl 3-phenyl-1-oxa-2,9-diazaspiro[4.6]undec-2-ene-9-carboxylate?
azane;benzyl 3-phenyl-1-oxa-2,9-diazaspiro[4.6]undec-2-ene-9-carboxylate has a molecular weight of 381.48 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azane;benzyl 3-phenyl-1-oxa-2,9-diazaspiro[4.6]undec-2-ene-9-carboxylate is sourced from PubChem (CID 69320358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).