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(1R)-4-(6-methyl-2-pyridinyl)-3-[2-(4-methylsulfinylphenyl)-4-pyridinyl]-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene

C26H24N4OS — CID 134439691

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(1R)-4-(6-methyl-2-pyridinyl)-3-[2-(4-methylsulfinylphenyl)-4-pyridinyl]-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene
SMILESCc1cccc(-c2nc3n(c2-c2ccnc(-c4ccc(S(C)=O)cc4)c2)[C@@H]2CCC3C2)n1
InChIInChI=1S/C26H24N4OS/c1-16-4-3-5-22(28-16)24-25(30-20-9-6-19(14-20)26(30)29-24)18-12-13-27-23(15-18)17-7-10-21(11-8-17)32(2)31/h3-5,7-8,10-13,15,19-20H,6,9,14H2,1-2H3/t19?,20-,32?/m1/s1
InChIKeySZOSWRFTEPSRPD-UOPYINMSSA-N
MW440.57 g/mol
LogP5.54
Rot. Bonds4

About (1R)-4-(6-methyl-2-pyridinyl)-3-[2-(4-methylsulfinylphenyl)-4-pyridinyl]-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene

(1R)-4-(6-methyl-2-pyridinyl)-3-[2-(4-methylsulfinylphenyl)-4-pyridinyl]-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene (PubChem CID 134439691) has the molecular formula C26H24N4OS and a molecular weight of 440.57 g/mol. Its IUPAC name is (1R)-4-(6-methyl-2-pyridinyl)-3-[2-(4-methylsulfinylphenyl)-4-pyridinyl]-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene.

Molecular Properties

Compound Name(1R)-4-(6-methyl-2-pyridinyl)-3-[2-(4-methylsulfinylphenyl)-4-pyridinyl]-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene
PubChem CID134439691
Molecular FormulaC26H24N4OS
Molecular Weight440.57 g/mol
Exact Mass440.17
IUPAC Name(1R)-4-(6-methyl-2-pyridinyl)-3-[2-(4-methylsulfinylphenyl)-4-pyridinyl]-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene
SMILESCc1cccc(-c2nc3n(c2-c2ccnc(-c4ccc(S(C)=O)cc4)c2)[C@@H]2CCC3C2)n1
InChIInChI=1S/C26H24N4OS/c1-16-4-3-5-22(28-16)24-25(30-20-9-6-19(14-20)26(30)29-24)18-12-13-27-23(15-18)17-7-10-21(11-8-17)32(2)31/h3-5,7-8,10-13,15,19-20H,6,9,14H2,1-2H3/t19?,20-,32?/m1/s1
InChIKeySZOSWRFTEPSRPD-UOPYINMSSA-N
XLogP5.54
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.57
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R)-4-(6-methyl-2-pyridinyl)-3-[2-(4-methylsulfinylphenyl)-4-pyridinyl]-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene?
The IUPAC name of (1R)-4-(6-methyl-2-pyridinyl)-3-[2-(4-methylsulfinylphenyl)-4-pyridinyl]-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene (CID 134439691) is (1R)-4-(6-methyl-2-pyridinyl)-3-[2-(4-methylsulfinylphenyl)-4-pyridinyl]-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene.
What is the SMILES notation for (1R)-4-(6-methyl-2-pyridinyl)-3-[2-(4-methylsulfinylphenyl)-4-pyridinyl]-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene?
The canonical SMILES for (1R)-4-(6-methyl-2-pyridinyl)-3-[2-(4-methylsulfinylphenyl)-4-pyridinyl]-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene is Cc1cccc(-c2nc3n(c2-c2ccnc(-c4ccc(S(C)=O)cc4)c2)[C@@H]2CCC3C2)n1.
What is the InChIKey of (1R)-4-(6-methyl-2-pyridinyl)-3-[2-(4-methylsulfinylphenyl)-4-pyridinyl]-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene?
The InChIKey is SZOSWRFTEPSRPD-UOPYINMSSA-N. The full InChI is InChI=1S/C26H24N4OS/c1-16-4-3-5-22(28-16)24-25(30-20-9-6-19(14-20)26(30)29-24)18-12-13-27-23(15-18)17-7-10-21(11-8-17)32(2)31/h3-5,7-8,10-13,15,19-20H,6,9,14H2,1-2H3/t19?,20-,32?/m1/s1.
What are the key properties of (1R)-4-(6-methyl-2-pyridinyl)-3-[2-(4-methylsulfinylphenyl)-4-pyridinyl]-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene?
(1R)-4-(6-methyl-2-pyridinyl)-3-[2-(4-methylsulfinylphenyl)-4-pyridinyl]-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene has a molecular weight of 440.57 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-4-(6-methyl-2-pyridinyl)-3-[2-(4-methylsulfinylphenyl)-4-pyridinyl]-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene is sourced from PubChem (CID 134439691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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