methyl (5R,8E,9R)-1,3,4,7-tetraphenyl-8-propylidene-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate

C34H30N4O2S — CID 25269330

IUPACmethyl (5R,8E,9R)-1,3,4,7-tetraphenyl-8-propylidene-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate
SMILESCC/C=C1\[C@@H](C(=O)OC)[C@]2(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/h4-24,30H,3H2,1-2H3/b29-16+/t30-,34+/m0/s1
InChIKeySTYGEGKEFGLNHX-RBDNLRGFSA-N
MW558.71 g/mol
LogP7.00
Rot. Bonds6

About methyl (5R,8E,9R)-1,3,4,7-tetraphenyl-8-propylidene-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate

methyl (5R,8E,9R)-1,3,4,7-tetraphenyl-8-propylidene-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate (PubChem CID 25269330) has the molecular formula C34H30N4O2S and a molecular weight of 558.71 g/mol. Its IUPAC name is methyl (5R,8E,9R)-1,3,4,7-tetraphenyl-8-propylidene-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate.

Molecular Properties

Compound Namemethyl (5R,8E,9R)-1,3,4,7-tetraphenyl-8-propylidene-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate
PubChem CID25269330
Molecular FormulaC34H30N4O2S
Molecular Weight558.71 g/mol
Exact Mass558.21
IUPAC Namemethyl (5R,8E,9R)-1,3,4,7-tetraphenyl-8-propylidene-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate
SMILESCC/C=C1\[C@@H](C(=O)OC)[C@]2(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/h4-24,30H,3H2,1-2H3/b29-16+/t30-,34+/m0/s1
InChIKeySTYGEGKEFGLNHX-RBDNLRGFSA-N
XLogP7.00
TPSA48.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.71
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (5R,8E,9R)-1,3,4,7-tetraphenyl-8-propylidene-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (5R,8E,9R)-1,3,4,7-tetraphenyl-8-propylidene-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate?
The IUPAC name of methyl (5R,8E,9R)-1,3,4,7-tetraphenyl-8-propylidene-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate (CID 25269330) is methyl (5R,8E,9R)-1,3,4,7-tetraphenyl-8-propylidene-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate.
What is the SMILES notation for methyl (5R,8E,9R)-1,3,4,7-tetraphenyl-8-propylidene-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate?
The canonical SMILES for methyl (5R,8E,9R)-1,3,4,7-tetraphenyl-8-propylidene-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate is CC/C=C1\[C@@H](C(=O)OC)[C@]2(C(=S)N1c1ccccc1)N(c1ccccc1)N=C(c1ccccc1)N2c1ccccc1.
What is the InChIKey of methyl (5R,8E,9R)-1,3,4,7-tetraphenyl-8-propylidene-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate?
The InChIKey is STYGEGKEFGLNHX-RBDNLRGFSA-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/h4-24,30H,3H2,1-2H3/b29-16+/t30-,34+/m0/s1.
What are the key properties of methyl (5R,8E,9R)-1,3,4,7-tetraphenyl-8-propylidene-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate?
methyl (5R,8E,9R)-1,3,4,7-tetraphenyl-8-propylidene-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate has a molecular weight of 558.71 g/mol, XLogP of 7.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R,8E,9R)-1,3,4,7-tetraphenyl-8-propylidene-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]non-2-ene-9-carboxylate is sourced from PubChem (CID 25269330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).