5-[(1S,7S)-5-hydroxy-3-oxo-8-(2-phenylsulfanylacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]quinoline-8-carbonitrile

C25H19N5O3S — CID 91300418

About 5-[(1S,7S)-5-hydroxy-3-oxo-8-(2-phenylsulfanylacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]quinoline-8-carbonitrile

5-[(1S,7S)-5-hydroxy-3-oxo-8-(2-phenylsulfanylacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]quinoline-8-carbonitrile (PubChem CID 91300418) has the molecular formula C25H19N5O3S and a molecular weight of 469.53 g/mol. Its IUPAC name is 5-[(1S,7S)-5-hydroxy-3-oxo-8-(2-phenylsulfanylacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]quinoline-8-carbonitrile.

Molecular Properties

• Compound Name: 5-[(1S,7S)-5-hydroxy-3-oxo-8-(2-phenylsulfanylacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]quinoline-8-carbonitrile
• PubChem CID: 91300418
• Molecular Formula: C25H19N5O3S
• Molecular Weight: 469.53 g/mol
• Exact Mass: 469.12
• IUPAC Name: 5-[(1S,7S)-5-hydroxy-3-oxo-8-(2-phenylsulfanylacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]quinoline-8-carbonitrile
• SMILES: N#Cc1ccc(-n2c(O)c3n(c2=O)[C@H]2C[C@@H]3N(C(=O)CSc3ccccc3)C2)c2cccnc12
• InChI: InChI=1S/C25H19N5O3S/c26-12-15-8-9-19(18-7-4-10-27-22(15)18)30-24(32)23-20-11-16(29(23)25(30)33)13-28(20)21(31)14-34-17-5-2-1-3-6-17/h1-10,16,20,32H,11,13-14H2/t16-,20-/m0/s1
• InChIKey: LDVUPQSSKNLOCW-JXFKEZNVSA-N
• XLogP: 3.38
• TPSA: 104.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.53
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,7S)-5-hydroxy-3-oxo-8-(2-phenylsulfanylacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]quinoline-8-carbonitrile?

The IUPAC name of 5-[(1S,7S)-5-hydroxy-3-oxo-8-(2-phenylsulfanylacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]quinoline-8-carbonitrile (CID 91300418) is 5-[(1S,7S)-5-hydroxy-3-oxo-8-(2-phenylsulfanylacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]quinoline-8-carbonitrile.

What is the SMILES notation for 5-[(1S,7S)-5-hydroxy-3-oxo-8-(2-phenylsulfanylacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]quinoline-8-carbonitrile?

The canonical SMILES for 5-[(1S,7S)-5-hydroxy-3-oxo-8-(2-phenylsulfanylacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]quinoline-8-carbonitrile is N#Cc1ccc(-n2c(O)c3n(c2=O)[C@H]2C[C@@H]3N(C(=O)CSc3ccccc3)C2)c2cccnc12.

What is the InChIKey of 5-[(1S,7S)-5-hydroxy-3-oxo-8-(2-phenylsulfanylacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]quinoline-8-carbonitrile?

The InChIKey is LDVUPQSSKNLOCW-JXFKEZNVSA-N. The full InChI is InChI=1S/C25H19N5O3S/c26-12-15-8-9-19(18-7-4-10-27-22(15)18)30-24(32)23-20-11-16(29(23)25(30)33)13-28(20)21(31)14-34-17-5-2-1-3-6-17/h1-10,16,20,32H,11,13-14H2/t16-,20-/m0/s1.

What are the key properties of 5-[(1S,7S)-5-hydroxy-3-oxo-8-(2-phenylsulfanylacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]quinoline-8-carbonitrile?

5-[(1S,7S)-5-hydroxy-3-oxo-8-(2-phenylsulfanylacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]quinoline-8-carbonitrile has a molecular weight of 469.53 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1S,7S)-5-hydroxy-3-oxo-8-(2-phenylsulfanylacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 91300418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).