(1S,5S,7S)-3-[(2-methylphenyl)methyl]-7-(3-methylsulfanylphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one

C24H28N2OS — CID 25480576

IUPAC(1S,5S,7S)-3-[(2-methylphenyl)methyl]-7-(3-methylsulfanylphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESCSc1cccc([C@@H]2C[C@H]3CN(Cc4ccccc4C)C(=O)[C@]34CCCN24)c1
InChIInChI=1S/C24H28N2OS/c1-17-7-3-4-8-19(17)15-25-16-20-14-22(18-9-5-10-21(13-18)28-2)26-12-6-11-24(20,26)23(25)27/h3-5,7-10,13,20,22H,6,11-12,14-16H2,1-2H3/t20-,22-,24-/m0/s1
InChIKeyGLHDELJMKFYJKD-SSPYTLHUSA-N
MW392.57 g/mol
LogP4.65
Rot. Bonds4

About (1S,5S,7S)-3-[(2-methylphenyl)methyl]-7-(3-methylsulfanylphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one

(1S,5S,7S)-3-[(2-methylphenyl)methyl]-7-(3-methylsulfanylphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (PubChem CID 25480576) has the molecular formula C24H28N2OS and a molecular weight of 392.57 g/mol. Its IUPAC name is (1S,5S,7S)-3-[(2-methylphenyl)methyl]-7-(3-methylsulfanylphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.

Molecular Properties

Compound Name(1S,5S,7S)-3-[(2-methylphenyl)methyl]-7-(3-methylsulfanylphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
PubChem CID25480576
Molecular FormulaC24H28N2OS
Molecular Weight392.57 g/mol
Exact Mass392.19
IUPAC Name(1S,5S,7S)-3-[(2-methylphenyl)methyl]-7-(3-methylsulfanylphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESCSc1cccc([C@@H]2C[C@H]3CN(Cc4ccccc4C)C(=O)[C@]34CCCN24)c1
InChIInChI=1S/C24H28N2OS/c1-17-7-3-4-8-19(17)15-25-16-20-14-22(18-9-5-10-21(13-18)28-2)26-12-6-11-24(20,26)23(25)27/h3-5,7-10,13,20,22H,6,11-12,14-16H2,1-2H3/t20-,22-,24-/m0/s1
InChIKeyGLHDELJMKFYJKD-SSPYTLHUSA-N
XLogP4.65
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,7S)-3-[(2-methylphenyl)methyl]-7-(3-methylsulfanylphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The IUPAC name of (1S,5S,7S)-3-[(2-methylphenyl)methyl]-7-(3-methylsulfanylphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (CID 25480576) is (1S,5S,7S)-3-[(2-methylphenyl)methyl]-7-(3-methylsulfanylphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.
What is the SMILES notation for (1S,5S,7S)-3-[(2-methylphenyl)methyl]-7-(3-methylsulfanylphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The canonical SMILES for (1S,5S,7S)-3-[(2-methylphenyl)methyl]-7-(3-methylsulfanylphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is CSc1cccc([C@@H]2C[C@H]3CN(Cc4ccccc4C)C(=O)[C@]34CCCN24)c1.
What is the InChIKey of (1S,5S,7S)-3-[(2-methylphenyl)methyl]-7-(3-methylsulfanylphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The InChIKey is GLHDELJMKFYJKD-SSPYTLHUSA-N. The full InChI is InChI=1S/C24H28N2OS/c1-17-7-3-4-8-19(17)15-25-16-20-14-22(18-9-5-10-21(13-18)28-2)26-12-6-11-24(20,26)23(25)27/h3-5,7-10,13,20,22H,6,11-12,14-16H2,1-2H3/t20-,22-,24-/m0/s1.
What are the key properties of (1S,5S,7S)-3-[(2-methylphenyl)methyl]-7-(3-methylsulfanylphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
(1S,5S,7S)-3-[(2-methylphenyl)methyl]-7-(3-methylsulfanylphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one has a molecular weight of 392.57 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7S)-3-[(2-methylphenyl)methyl]-7-(3-methylsulfanylphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is sourced from PubChem (CID 25480576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).