1-O-tert-butyl 7-O-methyl 2-[(4-methoxyphenyl)methyl]-3-oxo-2,7-diazaspiro[3.5]nona-5,8-diene-1,7-dicarboxylate

C22H26N2O6 — CID 134997704

IUPAC1-O-tert-butyl 7-O-methyl 2-[(4-methoxyphenyl)methyl]-3-oxo-2,7-diazaspiro[3.5]nona-5,8-diene-1,7-dicarboxylate
SMILESCOC(=O)N1C=CC2(C=C1)C(=O)N(Cc1ccc(OC)cc1)C2C(=O)OC(C)(C)C
InChIInChI=1S/C22H26N2O6/c1-21(2,3)30-18(25)17-22(10-12-23(13-11-22)20(27)29-5)19(26)24(17)14-15-6-8-16(28-4)9-7-15/h6-13,17H,14H2,1-5H3
InChIKeyGUXXEZLPIATYTG-UHFFFAOYSA-N
MW414.46 g/mol
LogP2.84
Rot. Bonds4

About 1-O-tert-butyl 7-O-methyl 2-[(4-methoxyphenyl)methyl]-3-oxo-2,7-diazaspiro[3.5]nona-5,8-diene-1,7-dicarboxylate

1-O-tert-butyl 7-O-methyl 2-[(4-methoxyphenyl)methyl]-3-oxo-2,7-diazaspiro[3.5]nona-5,8-diene-1,7-dicarboxylate (PubChem CID 134997704) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is 1-O-tert-butyl 7-O-methyl 2-[(4-methoxyphenyl)methyl]-3-oxo-2,7-diazaspiro[3.5]nona-5,8-diene-1,7-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 7-O-methyl 2-[(4-methoxyphenyl)methyl]-3-oxo-2,7-diazaspiro[3.5]nona-5,8-diene-1,7-dicarboxylate
PubChem CID134997704
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Name1-O-tert-butyl 7-O-methyl 2-[(4-methoxyphenyl)methyl]-3-oxo-2,7-diazaspiro[3.5]nona-5,8-diene-1,7-dicarboxylate
SMILESCOC(=O)N1C=CC2(C=C1)C(=O)N(Cc1ccc(OC)cc1)C2C(=O)OC(C)(C)C
InChIInChI=1S/C22H26N2O6/c1-21(2,3)30-18(25)17-22(10-12-23(13-11-22)20(27)29-5)19(26)24(17)14-15-6-8-16(28-4)9-7-15/h6-13,17H,14H2,1-5H3
InChIKeyGUXXEZLPIATYTG-UHFFFAOYSA-N
XLogP2.84
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-O-tert-butyl 7-O-methyl 2-[(4-methoxyphenyl)methyl]-3-oxo-2,7-diazaspiro[3.5]nona-5,8-diene-1,7-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 7-O-methyl 2-[(4-methoxyphenyl)methyl]-3-oxo-2,7-diazaspiro[3.5]nona-5,8-diene-1,7-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 7-O-methyl 2-[(4-methoxyphenyl)methyl]-3-oxo-2,7-diazaspiro[3.5]nona-5,8-diene-1,7-dicarboxylate (CID 134997704) is 1-O-tert-butyl 7-O-methyl 2-[(4-methoxyphenyl)methyl]-3-oxo-2,7-diazaspiro[3.5]nona-5,8-diene-1,7-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 7-O-methyl 2-[(4-methoxyphenyl)methyl]-3-oxo-2,7-diazaspiro[3.5]nona-5,8-diene-1,7-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 7-O-methyl 2-[(4-methoxyphenyl)methyl]-3-oxo-2,7-diazaspiro[3.5]nona-5,8-diene-1,7-dicarboxylate is COC(=O)N1C=CC2(C=C1)C(=O)N(Cc1ccc(OC)cc1)C2C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 7-O-methyl 2-[(4-methoxyphenyl)methyl]-3-oxo-2,7-diazaspiro[3.5]nona-5,8-diene-1,7-dicarboxylate?
The InChIKey is GUXXEZLPIATYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6/c1-21(2,3)30-18(25)17-22(10-12-23(13-11-22)20(27)29-5)19(26)24(17)14-15-6-8-16(28-4)9-7-15/h6-13,17H,14H2,1-5H3.
What are the key properties of 1-O-tert-butyl 7-O-methyl 2-[(4-methoxyphenyl)methyl]-3-oxo-2,7-diazaspiro[3.5]nona-5,8-diene-1,7-dicarboxylate?
1-O-tert-butyl 7-O-methyl 2-[(4-methoxyphenyl)methyl]-3-oxo-2,7-diazaspiro[3.5]nona-5,8-diene-1,7-dicarboxylate has a molecular weight of 414.46 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 7-O-methyl 2-[(4-methoxyphenyl)methyl]-3-oxo-2,7-diazaspiro[3.5]nona-5,8-diene-1,7-dicarboxylate is sourced from PubChem (CID 134997704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).