(8R)-3-(4-ethylphenyl)-8-(3-methoxy-4-phenylmethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile

C30H29N3O3S — CID 42486185

About (8R)-3-(4-ethylphenyl)-8-(3-methoxy-4-phenylmethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile

(8R)-3-(4-ethylphenyl)-8-(3-methoxy-4-phenylmethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (PubChem CID 42486185) has the molecular formula C30H29N3O3S and a molecular weight of 511.65 g/mol. Its IUPAC name is (8R)-3-(4-ethylphenyl)-8-(3-methoxy-4-phenylmethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.

Molecular Properties

• Compound Name: (8R)-3-(4-ethylphenyl)-8-(3-methoxy-4-phenylmethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
• PubChem CID: 42486185
• Molecular Formula: C30H29N3O3S
• Molecular Weight: 511.65 g/mol
• Exact Mass: 511.19
• IUPAC Name: (8R)-3-(4-ethylphenyl)-8-(3-methoxy-4-phenylmethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
• SMILES: CCc1ccc(N2CSC3=C(C#N)[C@@H](c4ccc(OCc5ccccc5)c(OC)c4)CC(=O)N3C2)cc1
• InChI: InChI=1S/C30H29N3O3S/c1-3-21-9-12-24(13-10-21)32-19-33-29(34)16-25(26(17-31)30(33)37-20-32)23-11-14-27(28(15-23)35-2)36-18-22-7-5-4-6-8-22/h4-15,25H,3,16,18-20H2,1-2H3/t25-/m1/s1
• InChIKey: AFRMERNAVPLFHY-RUZDIDTESA-N
• XLogP: 6.06
• TPSA: 65.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.65
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8R)-3-(4-ethylphenyl)-8-(3-methoxy-4-phenylmethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?

The IUPAC name of (8R)-3-(4-ethylphenyl)-8-(3-methoxy-4-phenylmethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (CID 42486185) is (8R)-3-(4-ethylphenyl)-8-(3-methoxy-4-phenylmethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.

What is the SMILES notation for (8R)-3-(4-ethylphenyl)-8-(3-methoxy-4-phenylmethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?

The canonical SMILES for (8R)-3-(4-ethylphenyl)-8-(3-methoxy-4-phenylmethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is CCc1ccc(N2CSC3=C(C#N)[C@@H](c4ccc(OCc5ccccc5)c(OC)c4)CC(=O)N3C2)cc1.

What is the InChIKey of (8R)-3-(4-ethylphenyl)-8-(3-methoxy-4-phenylmethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?

The InChIKey is AFRMERNAVPLFHY-RUZDIDTESA-N. The full InChI is InChI=1S/C30H29N3O3S/c1-3-21-9-12-24(13-10-21)32-19-33-29(34)16-25(26(17-31)30(33)37-20-32)23-11-14-27(28(15-23)35-2)36-18-22-7-5-4-6-8-22/h4-15,25H,3,16,18-20H2,1-2H3/t25-/m1/s1.

What are the key properties of (8R)-3-(4-ethylphenyl)-8-(3-methoxy-4-phenylmethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?

(8R)-3-(4-ethylphenyl)-8-(3-methoxy-4-phenylmethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile has a molecular weight of 511.65 g/mol, XLogP of 6.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (8R)-3-(4-ethylphenyl)-8-(3-methoxy-4-phenylmethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is sourced from PubChem (CID 42486185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).