5-[5-(2-aminopropan-2-yl)-2-methylphenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[2-methyl-5-(2-piperidin-1-ylpropan-2-yl)phenyl]imidazo[4,5-b]pyridin-2-one;penta-1,4-diene

C54H76N8O2 — CID 157453910

IUPAC5-[5-(2-aminopropan-2-yl)-2-methylphenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[2-methyl-5-(2-piperidin-1-ylpropan-2-yl)phenyl]imidazo[4,5-b]pyridin-2-one;penta-1,4-diene
SMILESC=CCC=C.Cc1ccc(C(C)(C)N)cc1-c1ccc2c(n1)n(C)c(=O)n2CC(C)(C)C.Cc1ccc(C(C)(C)N2CCCCC2)cc1-c1ccc2c(n1)n(C)c(=O)n2CC(C)(C)C
InChIInChI=1S/C27H38N4O.C22H30N4O.C5H8/c1-19-11-12-20(27(5,6)30-15-9-8-10-16-30)17-21(19)22-13-14-23-24(28-22)29(7)25(32)31(23)18-26(2,3)4;1-14-8-9-15(22(5,6)23)12-16(14)17-10-11-18-19(24-17)25(7)20(27)26(18)13-21(2,3)4;1-3-5-4-2/h11-14,17H,8-10,15-16,18H2,1-7H3;8-12H,13,23H2,1-7H3;3-4H,1-2,5H2
InChIKeyBTCWFGHSCQGILE-UHFFFAOYSA-N
MW869.26 g/mol
LogP11.18
Rot. Bonds9

About 5-[5-(2-aminopropan-2-yl)-2-methylphenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[2-methyl-5-(2-piperidin-1-ylpropan-2-yl)phenyl]imidazo[4,5-b]pyridin-2-one;penta-1,4-diene

5-[5-(2-aminopropan-2-yl)-2-methylphenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[2-methyl-5-(2-piperidin-1-ylpropan-2-yl)phenyl]imidazo[4,5-b]pyridin-2-one;penta-1,4-diene (PubChem CID 157453910) has the molecular formula C54H76N8O2 and a molecular weight of 869.26 g/mol. Its IUPAC name is 5-[5-(2-aminopropan-2-yl)-2-methylphenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[2-methyl-5-(2-piperidin-1-ylpropan-2-yl)phenyl]imidazo[4,5-b]pyridin-2-one;penta-1,4-diene.

Molecular Properties

Compound Name5-[5-(2-aminopropan-2-yl)-2-methylphenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[2-methyl-5-(2-piperidin-1-ylpropan-2-yl)phenyl]imidazo[4,5-b]pyridin-2-one;penta-1,4-diene
PubChem CID157453910
Molecular FormulaC54H76N8O2
Molecular Weight869.26 g/mol
Exact Mass868.61
IUPAC Name5-[5-(2-aminopropan-2-yl)-2-methylphenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[2-methyl-5-(2-piperidin-1-ylpropan-2-yl)phenyl]imidazo[4,5-b]pyridin-2-one;penta-1,4-diene
SMILESC=CCC=C.Cc1ccc(C(C)(C)N)cc1-c1ccc2c(n1)n(C)c(=O)n2CC(C)(C)C.Cc1ccc(C(C)(C)N2CCCCC2)cc1-c1ccc2c(n1)n(C)c(=O)n2CC(C)(C)C
InChIInChI=1S/C27H38N4O.C22H30N4O.C5H8/c1-19-11-12-20(27(5,6)30-15-9-8-10-16-30)17-21(19)22-13-14-23-24(28-22)29(7)25(32)31(23)18-26(2,3)4;1-14-8-9-15(22(5,6)23)12-16(14)17-10-11-18-19(24-17)25(7)20(27)26(18)13-21(2,3)4;1-3-5-4-2/h11-14,17H,8-10,15-16,18H2,1-7H3;8-12H,13,23H2,1-7H3;3-4H,1-2,5H2
InChIKeyBTCWFGHSCQGILE-UHFFFAOYSA-N
XLogP11.18
TPSA108.90 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.26
LogP ≤ 511.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-[5-(2-aminopropan-2-yl)-2-methylphenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[2-methyl-5-(2-piperidin-1-ylpropan-2-yl)phenyl]imidazo[4,5-b]pyridin-2-one;penta-1,4-diene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(2-aminopropan-2-yl)-2-methylphenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[2-methyl-5-(2-piperidin-1-ylpropan-2-yl)phenyl]imidazo[4,5-b]pyridin-2-one;penta-1,4-diene?
The IUPAC name of 5-[5-(2-aminopropan-2-yl)-2-methylphenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[2-methyl-5-(2-piperidin-1-ylpropan-2-yl)phenyl]imidazo[4,5-b]pyridin-2-one;penta-1,4-diene (CID 157453910) is 5-[5-(2-aminopropan-2-yl)-2-methylphenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[2-methyl-5-(2-piperidin-1-ylpropan-2-yl)phenyl]imidazo[4,5-b]pyridin-2-one;penta-1,4-diene.
What is the SMILES notation for 5-[5-(2-aminopropan-2-yl)-2-methylphenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[2-methyl-5-(2-piperidin-1-ylpropan-2-yl)phenyl]imidazo[4,5-b]pyridin-2-one;penta-1,4-diene?
The canonical SMILES for 5-[5-(2-aminopropan-2-yl)-2-methylphenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[2-methyl-5-(2-piperidin-1-ylpropan-2-yl)phenyl]imidazo[4,5-b]pyridin-2-one;penta-1,4-diene is C=CCC=C.Cc1ccc(C(C)(C)N)cc1-c1ccc2c(n1)n(C)c(=O)n2CC(C)(C)C.Cc1ccc(C(C)(C)N2CCCCC2)cc1-c1ccc2c(n1)n(C)c(=O)n2CC(C)(C)C.
What is the InChIKey of 5-[5-(2-aminopropan-2-yl)-2-methylphenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[2-methyl-5-(2-piperidin-1-ylpropan-2-yl)phenyl]imidazo[4,5-b]pyridin-2-one;penta-1,4-diene?
The InChIKey is BTCWFGHSCQGILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O.C22H30N4O.C5H8/c1-19-11-12-20(27(5,6)30-15-9-8-10-16-30)17-21(19)22-13-14-23-24(28-22)29(7)25(32)31(23)18-26(2,3)4;1-14-8-9-15(22(5,6)23)12-16(14)17-10-11-18-19(24-17)25(7)20(27)26(18)13-21(2,3)4;1-3-5-4-2/h11-14,17H,8-10,15-16,18H2,1-7H3;8-12H,13,23H2,1-7H3;3-4H,1-2,5H2.
What are the key properties of 5-[5-(2-aminopropan-2-yl)-2-methylphenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[2-methyl-5-(2-piperidin-1-ylpropan-2-yl)phenyl]imidazo[4,5-b]pyridin-2-one;penta-1,4-diene?
5-[5-(2-aminopropan-2-yl)-2-methylphenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[2-methyl-5-(2-piperidin-1-ylpropan-2-yl)phenyl]imidazo[4,5-b]pyridin-2-one;penta-1,4-diene has a molecular weight of 869.26 g/mol, XLogP of 11.18, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(2-aminopropan-2-yl)-2-methylphenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[2-methyl-5-(2-piperidin-1-ylpropan-2-yl)phenyl]imidazo[4,5-b]pyridin-2-one;penta-1,4-diene is sourced from PubChem (CID 157453910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).