tetramethyl 1,3,4-triphenyl-1,2,4-triazaspiro[4.4]nona-2,6,8-triene-6,7,8,9-tetracarboxylate

C32H27N3O8 — CID 135002105

IUPACtetramethyl 1,3,4-triphenyl-1,2,4-triazaspiro[4.4]nona-2,6,8-triene-6,7,8,9-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(C(C(=O)OC)=C1C(=O)OC)N(c1ccccc1)N=C(c1ccccc1)N2c1ccccc1
InChIInChI=1S/C32H27N3O8/c1-40-28(36)23-24(29(37)41-2)26(31(39)43-4)32(25(23)30(38)42-3)34(21-16-10-6-11-17-21)27(20-14-8-5-9-15-20)33-35(32)22-18-12-7-13-19-22/h5-19H,1-4H3
InChIKeyWGIXDLDTCBJGLL-UHFFFAOYSA-N
MW581.58 g/mol
LogP3.37
Rot. Bonds7

About tetramethyl 1,3,4-triphenyl-1,2,4-triazaspiro[4.4]nona-2,6,8-triene-6,7,8,9-tetracarboxylate

tetramethyl 1,3,4-triphenyl-1,2,4-triazaspiro[4.4]nona-2,6,8-triene-6,7,8,9-tetracarboxylate (PubChem CID 135002105) has the molecular formula C32H27N3O8 and a molecular weight of 581.58 g/mol. Its IUPAC name is tetramethyl 1,3,4-triphenyl-1,2,4-triazaspiro[4.4]nona-2,6,8-triene-6,7,8,9-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 1,3,4-triphenyl-1,2,4-triazaspiro[4.4]nona-2,6,8-triene-6,7,8,9-tetracarboxylate
PubChem CID135002105
Molecular FormulaC32H27N3O8
Molecular Weight581.58 g/mol
Exact Mass581.18
IUPAC Nametetramethyl 1,3,4-triphenyl-1,2,4-triazaspiro[4.4]nona-2,6,8-triene-6,7,8,9-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(C(C(=O)OC)=C1C(=O)OC)N(c1ccccc1)N=C(c1ccccc1)N2c1ccccc1
InChIInChI=1S/C32H27N3O8/c1-40-28(36)23-24(29(37)41-2)26(31(39)43-4)32(25(23)30(38)42-3)34(21-16-10-6-11-17-21)27(20-14-8-5-9-15-20)33-35(32)22-18-12-7-13-19-22/h5-19H,1-4H3
InChIKeyWGIXDLDTCBJGLL-UHFFFAOYSA-N
XLogP3.37
TPSA124.04 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.58
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tetramethyl 1,3,4-triphenyl-1,2,4-triazaspiro[4.4]nona-2,6,8-triene-6,7,8,9-tetracarboxylate 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 tetramethyl 1,3,4-triphenyl-1,2,4-triazaspiro[4.4]nona-2,6,8-triene-6,7,8,9-tetracarboxylate?
The IUPAC name of tetramethyl 1,3,4-triphenyl-1,2,4-triazaspiro[4.4]nona-2,6,8-triene-6,7,8,9-tetracarboxylate (CID 135002105) is tetramethyl 1,3,4-triphenyl-1,2,4-triazaspiro[4.4]nona-2,6,8-triene-6,7,8,9-tetracarboxylate.
What is the SMILES notation for tetramethyl 1,3,4-triphenyl-1,2,4-triazaspiro[4.4]nona-2,6,8-triene-6,7,8,9-tetracarboxylate?
The canonical SMILES for tetramethyl 1,3,4-triphenyl-1,2,4-triazaspiro[4.4]nona-2,6,8-triene-6,7,8,9-tetracarboxylate is COC(=O)C1=C(C(=O)OC)C2(C(C(=O)OC)=C1C(=O)OC)N(c1ccccc1)N=C(c1ccccc1)N2c1ccccc1.
What is the InChIKey of tetramethyl 1,3,4-triphenyl-1,2,4-triazaspiro[4.4]nona-2,6,8-triene-6,7,8,9-tetracarboxylate?
The InChIKey is WGIXDLDTCBJGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N3O8/c1-40-28(36)23-24(29(37)41-2)26(31(39)43-4)32(25(23)30(38)42-3)34(21-16-10-6-11-17-21)27(20-14-8-5-9-15-20)33-35(32)22-18-12-7-13-19-22/h5-19H,1-4H3.
What are the key properties of tetramethyl 1,3,4-triphenyl-1,2,4-triazaspiro[4.4]nona-2,6,8-triene-6,7,8,9-tetracarboxylate?
tetramethyl 1,3,4-triphenyl-1,2,4-triazaspiro[4.4]nona-2,6,8-triene-6,7,8,9-tetracarboxylate has a molecular weight of 581.58 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 1,3,4-triphenyl-1,2,4-triazaspiro[4.4]nona-2,6,8-triene-6,7,8,9-tetracarboxylate is sourced from PubChem (CID 135002105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).