4-(6-methyl-2-pyridinyl)-5-[2-(4-methylsulfonylphenyl)-4-pyridinyl]-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-diene;2-(4-methylsulfonylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C45H48BN5O6S2 — CID 158551384

IUPAC4-(6-methyl-2-pyridinyl)-5-[2-(4-methylsulfonylphenyl)-4-pyridinyl]-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-diene;2-(4-methylsulfonylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC1(C)OB(c2ccnc(-c3ccc(S(C)(=O)=O)cc3)c2)OC1(C)C.Cc1cccc(-c2nn3c(c2-c2ccnc(-c4ccc(S(C)(=O)=O)cc4)c2)C2CCC3CC2)n1
InChIInChI=1S/C27H26N4O2S.C18H22BNO4S/c1-17-4-3-5-23(29-17)26-25(27-19-6-10-21(11-7-19)31(27)30-26)20-14-15-28-24(16-20)18-8-12-22(13-9-18)34(2,32)33;1-17(2)18(3,4)24-19(23-17)14-10-11-20-16(12-14)13-6-8-15(9-7-13)25(5,21)22/h3-5,8-9,12-16,19,21H,6-7,10-11H2,1-2H3;6-12H,1-5H3
InChIKeyHPTNMUANTGEZOK-UHFFFAOYSA-N
MW829.85 g/mol
LogP8.05
Rot. Bonds7

About 4-(6-methyl-2-pyridinyl)-5-[2-(4-methylsulfonylphenyl)-4-pyridinyl]-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-diene;2-(4-methylsulfonylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

4-(6-methyl-2-pyridinyl)-5-[2-(4-methylsulfonylphenyl)-4-pyridinyl]-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-diene;2-(4-methylsulfonylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 158551384) has the molecular formula C45H48BN5O6S2 and a molecular weight of 829.85 g/mol. Its IUPAC name is 4-(6-methyl-2-pyridinyl)-5-[2-(4-methylsulfonylphenyl)-4-pyridinyl]-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-diene;2-(4-methylsulfonylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name4-(6-methyl-2-pyridinyl)-5-[2-(4-methylsulfonylphenyl)-4-pyridinyl]-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-diene;2-(4-methylsulfonylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID158551384
Molecular FormulaC45H48BN5O6S2
Molecular Weight829.85 g/mol
Exact Mass829.31
IUPAC Name4-(6-methyl-2-pyridinyl)-5-[2-(4-methylsulfonylphenyl)-4-pyridinyl]-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-diene;2-(4-methylsulfonylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC1(C)OB(c2ccnc(-c3ccc(S(C)(=O)=O)cc3)c2)OC1(C)C.Cc1cccc(-c2nn3c(c2-c2ccnc(-c4ccc(S(C)(=O)=O)cc4)c2)C2CCC3CC2)n1
InChIInChI=1S/C27H26N4O2S.C18H22BNO4S/c1-17-4-3-5-23(29-17)26-25(27-19-6-10-21(11-7-19)31(27)30-26)20-14-15-28-24(16-20)18-8-12-22(13-9-18)34(2,32)33;1-17(2)18(3,4)24-19(23-17)14-10-11-20-16(12-14)13-6-8-15(9-7-13)25(5,21)22/h3-5,8-9,12-16,19,21H,6-7,10-11H2,1-2H3;6-12H,1-5H3
InChIKeyHPTNMUANTGEZOK-UHFFFAOYSA-N
XLogP8.05
TPSA143.23 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500829.85
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-(6-methyl-2-pyridinyl)-5-[2-(4-methylsulfonylphenyl)-4-pyridinyl]-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-diene;2-(4-methylsulfonylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine with MolForge

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Related Compounds

4-(6-methyl-2-pyridinyl)-5-[2-(4-methylsulfonylphenyl)-4-pyridinyl]-2,3-diazatricyclo[5.2.1.02,6]deca-3,5-diene
CID 139418861
2-[[4-[4-(6-methyl-2-pyridinyl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-5-yl]-2-pyridinyl]amino]ethanol
CID 134439562
2-methyl-6-[4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]-1-[(3R)-pyrrolidin-3-yl]pyrazol-3-yl]pyridine;hydrochloride
CID 139451622
2-methyl-6-[4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]pyrazol-3-yl]pyridine
CID 139451628
3-bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;bis(4-(6-methyl-2-pyridinyl)-3-quinoxalin-6-yl-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene);6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxaline
CID 157306403
4-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,3-diazatricyclo[5.2.1.02,6]deca-3,5-dien-5-yl]quinoline-6-carboxamide;4-[(1R,7S)-4-(6-methyl-2-pyridinyl)-2,3-diazatricyclo[5.2.1.02,6]deca-3,5-dien-5-yl]quinoline-6-carboxamide;4-[4-(6-methyl-2-pyridinyl)-2,3-diazatricyclo[5.2.1.02,6]deca-3,5-dien-5-yl]quinoline-6-carboxamide
CID 162034650
4-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,3-diazatricyclo[5.2.1.02,6]deca-3,5-dien-5-yl]quinoline-6-carboxamide;4-[(1R,7S)-4-(6-methyl-2-pyridinyl)-2,3-diazatricyclo[5.2.1.02,6]deca-3,5-dien-5-yl]quinoline-6-carboxamide
CID 159800714
(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
1-[4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]phenyl]-2-(oxan-4-yl)ethanone
CID 157103661
2-[[5-cyclopropyl-4-imidazo[1,2-a]pyridin-6-yl-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane;2-[[5-cyclopropyl-4-iodo-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane;6-[5-cyclopropyl-3-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridine;ethane;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine
CID 157462396
3-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4-(4-methylsulfonylphenyl)pyridine-2-carboxamide
CID 66898587
2-[4-(3-chlorophenyl)cyclohexyl]-6-(4-methylsulfonylphenyl)pyridazin-3-one
CID 143705945

Frequently Asked Questions

What is the IUPAC name of 4-(6-methyl-2-pyridinyl)-5-[2-(4-methylsulfonylphenyl)-4-pyridinyl]-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-diene;2-(4-methylsulfonylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 4-(6-methyl-2-pyridinyl)-5-[2-(4-methylsulfonylphenyl)-4-pyridinyl]-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-diene;2-(4-methylsulfonylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 158551384) is 4-(6-methyl-2-pyridinyl)-5-[2-(4-methylsulfonylphenyl)-4-pyridinyl]-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-diene;2-(4-methylsulfonylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 4-(6-methyl-2-pyridinyl)-5-[2-(4-methylsulfonylphenyl)-4-pyridinyl]-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-diene;2-(4-methylsulfonylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 4-(6-methyl-2-pyridinyl)-5-[2-(4-methylsulfonylphenyl)-4-pyridinyl]-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-diene;2-(4-methylsulfonylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CC1(C)OB(c2ccnc(-c3ccc(S(C)(=O)=O)cc3)c2)OC1(C)C.Cc1cccc(-c2nn3c(c2-c2ccnc(-c4ccc(S(C)(=O)=O)cc4)c2)C2CCC3CC2)n1.
What is the InChIKey of 4-(6-methyl-2-pyridinyl)-5-[2-(4-methylsulfonylphenyl)-4-pyridinyl]-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-diene;2-(4-methylsulfonylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is HPTNMUANTGEZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2S.C18H22BNO4S/c1-17-4-3-5-23(29-17)26-25(27-19-6-10-21(11-7-19)31(27)30-26)20-14-15-28-24(16-20)18-8-12-22(13-9-18)34(2,32)33;1-17(2)18(3,4)24-19(23-17)14-10-11-20-16(12-14)13-6-8-15(9-7-13)25(5,21)22/h3-5,8-9,12-16,19,21H,6-7,10-11H2,1-2H3;6-12H,1-5H3.
What are the key properties of 4-(6-methyl-2-pyridinyl)-5-[2-(4-methylsulfonylphenyl)-4-pyridinyl]-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-diene;2-(4-methylsulfonylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
4-(6-methyl-2-pyridinyl)-5-[2-(4-methylsulfonylphenyl)-4-pyridinyl]-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-diene;2-(4-methylsulfonylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 829.85 g/mol, XLogP of 8.05, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methyl-2-pyridinyl)-5-[2-(4-methylsulfonylphenyl)-4-pyridinyl]-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-diene;2-(4-methylsulfonylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 158551384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).