methyl 1,3,4,7-tetraphenyl-8-propyl-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-9-carboxylate

C34H30N4O2S — CID 25266476

IUPACmethyl 1,3,4,7-tetraphenyl-8-propyl-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-9-carboxylate
SMILESCCCC1=C(C(=O)OC)C2(C(=S)N1c1ccccc1)N(c1ccccc1)N=C(c1ccccc1)N2c1ccccc1
InChIInChI=1S/C34H30N4O2S/c1-3-16-29-30(32(39)40-2)34(33(41)36(29)26-19-10-5-11-20-26)37(27-21-12-6-13-22-27)31(25-17-8-4-9-18-25)35-38(34)28-23-14-7-15-24-28/h4-15,17-24H,3,16H2,1-2H3
InChIKeyCNVPUXSDYWLSIR-UHFFFAOYSA-N
MW558.71 g/mol
LogP7.15
Rot. Bonds7

About methyl 1,3,4,7-tetraphenyl-8-propyl-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-9-carboxylate

methyl 1,3,4,7-tetraphenyl-8-propyl-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-9-carboxylate (PubChem CID 25266476) has the molecular formula C34H30N4O2S and a molecular weight of 558.71 g/mol. Its IUPAC name is methyl 1,3,4,7-tetraphenyl-8-propyl-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-9-carboxylate.

Molecular Properties

Compound Namemethyl 1,3,4,7-tetraphenyl-8-propyl-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-9-carboxylate
PubChem CID25266476
Molecular FormulaC34H30N4O2S
Molecular Weight558.71 g/mol
Exact Mass558.21
IUPAC Namemethyl 1,3,4,7-tetraphenyl-8-propyl-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-9-carboxylate
SMILESCCCC1=C(C(=O)OC)C2(C(=S)N1c1ccccc1)N(c1ccccc1)N=C(c1ccccc1)N2c1ccccc1
InChIInChI=1S/C34H30N4O2S/c1-3-16-29-30(32(39)40-2)34(33(41)36(29)26-19-10-5-11-20-26)37(27-21-12-6-13-22-27)31(25-17-8-4-9-18-25)35-38(34)28-23-14-7-15-24-28/h4-15,17-24H,3,16H2,1-2H3
InChIKeyCNVPUXSDYWLSIR-UHFFFAOYSA-N
XLogP7.15
TPSA48.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.71
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 1,3,4,7-tetraphenyl-8-propyl-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-9-carboxylate 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 methyl 1,3,4,7-tetraphenyl-8-propyl-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-9-carboxylate?
The IUPAC name of methyl 1,3,4,7-tetraphenyl-8-propyl-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-9-carboxylate (CID 25266476) is methyl 1,3,4,7-tetraphenyl-8-propyl-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-9-carboxylate.
What is the SMILES notation for methyl 1,3,4,7-tetraphenyl-8-propyl-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-9-carboxylate?
The canonical SMILES for methyl 1,3,4,7-tetraphenyl-8-propyl-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-9-carboxylate is CCCC1=C(C(=O)OC)C2(C(=S)N1c1ccccc1)N(c1ccccc1)N=C(c1ccccc1)N2c1ccccc1.
What is the InChIKey of methyl 1,3,4,7-tetraphenyl-8-propyl-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-9-carboxylate?
The InChIKey is CNVPUXSDYWLSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N4O2S/c1-3-16-29-30(32(39)40-2)34(33(41)36(29)26-19-10-5-11-20-26)37(27-21-12-6-13-22-27)31(25-17-8-4-9-18-25)35-38(34)28-23-14-7-15-24-28/h4-15,17-24H,3,16H2,1-2H3.
What are the key properties of methyl 1,3,4,7-tetraphenyl-8-propyl-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-9-carboxylate?
methyl 1,3,4,7-tetraphenyl-8-propyl-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-9-carboxylate has a molecular weight of 558.71 g/mol, XLogP of 7.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,3,4,7-tetraphenyl-8-propyl-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-9-carboxylate is sourced from PubChem (CID 25266476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).