4-[(6R)-8-(1-methylimidazol-4-yl)sulfonyl-5-oxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]naphthalene-1-carbonitrile

C22H20N6O3S — CID 10160958

IUPAC4-[(6R)-8-(1-methylimidazol-4-yl)sulfonyl-5-oxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]naphthalene-1-carbonitrile
SMILESCn1cnc(S(=O)(=O)N2CC3CC2[C@@H]2C(=O)N(c4ccc(C#N)c5ccccc45)CN32)c1
InChIInChI=1S/C22H20N6O3S/c1-25-11-20(24-12-25)32(30,31)28-10-15-8-19(28)21-22(29)27(13-26(15)21)18-7-6-14(9-23)16-4-2-3-5-17(16)18/h2-7,11-12,15,19,21H,8,10,13H2,1H3/t15?,19?,21-/m1/s1
InChIKeyOPQTWVLDOSYLPS-FFYTWODTSA-N
MW448.51 g/mol
LogP1.27
Rot. Bonds3

About 4-[(6R)-8-(1-methylimidazol-4-yl)sulfonyl-5-oxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]naphthalene-1-carbonitrile

4-[(6R)-8-(1-methylimidazol-4-yl)sulfonyl-5-oxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]naphthalene-1-carbonitrile (PubChem CID 10160958) has the molecular formula C22H20N6O3S and a molecular weight of 448.51 g/mol. Its IUPAC name is 4-[(6R)-8-(1-methylimidazol-4-yl)sulfonyl-5-oxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[(6R)-8-(1-methylimidazol-4-yl)sulfonyl-5-oxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]naphthalene-1-carbonitrile
PubChem CID10160958
Molecular FormulaC22H20N6O3S
Molecular Weight448.51 g/mol
Exact Mass448.13
IUPAC Name4-[(6R)-8-(1-methylimidazol-4-yl)sulfonyl-5-oxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]naphthalene-1-carbonitrile
SMILESCn1cnc(S(=O)(=O)N2CC3CC2[C@@H]2C(=O)N(c4ccc(C#N)c5ccccc45)CN32)c1
InChIInChI=1S/C22H20N6O3S/c1-25-11-20(24-12-25)32(30,31)28-10-15-8-19(28)21-22(29)27(13-26(15)21)18-7-6-14(9-23)16-4-2-3-5-17(16)18/h2-7,11-12,15,19,21H,8,10,13H2,1H3/t15?,19?,21-/m1/s1
InChIKeyOPQTWVLDOSYLPS-FFYTWODTSA-N
XLogP1.27
TPSA102.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(6R)-8-(1-methylimidazol-4-yl)sulfonyl-5-oxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]naphthalene-1-carbonitrile?
The IUPAC name of 4-[(6R)-8-(1-methylimidazol-4-yl)sulfonyl-5-oxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]naphthalene-1-carbonitrile (CID 10160958) is 4-[(6R)-8-(1-methylimidazol-4-yl)sulfonyl-5-oxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[(6R)-8-(1-methylimidazol-4-yl)sulfonyl-5-oxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[(6R)-8-(1-methylimidazol-4-yl)sulfonyl-5-oxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]naphthalene-1-carbonitrile is Cn1cnc(S(=O)(=O)N2CC3CC2[C@@H]2C(=O)N(c4ccc(C#N)c5ccccc45)CN32)c1.
What is the InChIKey of 4-[(6R)-8-(1-methylimidazol-4-yl)sulfonyl-5-oxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]naphthalene-1-carbonitrile?
The InChIKey is OPQTWVLDOSYLPS-FFYTWODTSA-N. The full InChI is InChI=1S/C22H20N6O3S/c1-25-11-20(24-12-25)32(30,31)28-10-15-8-19(28)21-22(29)27(13-26(15)21)18-7-6-14(9-23)16-4-2-3-5-17(16)18/h2-7,11-12,15,19,21H,8,10,13H2,1H3/t15?,19?,21-/m1/s1.
What are the key properties of 4-[(6R)-8-(1-methylimidazol-4-yl)sulfonyl-5-oxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]naphthalene-1-carbonitrile?
4-[(6R)-8-(1-methylimidazol-4-yl)sulfonyl-5-oxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]naphthalene-1-carbonitrile has a molecular weight of 448.51 g/mol, XLogP of 1.27, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6R)-8-(1-methylimidazol-4-yl)sulfonyl-5-oxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 10160958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).