1-(2,2-dimethylpropyl)-3-methyl-5-[1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]piperidin-3-yl]imidazo[4,5-b]pyridin-2-one

C26H36N6O4S — CID 71116744

IUPAC1-(2,2-dimethylpropyl)-3-methyl-5-[1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]piperidin-3-yl]imidazo[4,5-b]pyridin-2-one
SMILESCn1c(=O)n(CC(C)(C)C)c2ccc(C3CCCN(S(=O)(=O)c4ccc(N5CCOCC5)nc4)C3)nc21
InChIInChI=1S/C26H36N6O4S/c1-26(2,3)18-32-22-9-8-21(28-24(22)29(4)25(32)33)19-6-5-11-31(17-19)37(34,35)20-7-10-23(27-16-20)30-12-14-36-15-13-30/h7-10,16,19H,5-6,11-15,17-18H2,1-4H3
InChIKeyBZSWCSVEAKJQAK-UHFFFAOYSA-N
MW528.68 g/mol
LogP2.58
Rot. Bonds5

About 1-(2,2-dimethylpropyl)-3-methyl-5-[1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]piperidin-3-yl]imidazo[4,5-b]pyridin-2-one

1-(2,2-dimethylpropyl)-3-methyl-5-[1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]piperidin-3-yl]imidazo[4,5-b]pyridin-2-one (PubChem CID 71116744) has the molecular formula C26H36N6O4S and a molecular weight of 528.68 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-3-methyl-5-[1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]piperidin-3-yl]imidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-3-methyl-5-[1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]piperidin-3-yl]imidazo[4,5-b]pyridin-2-one
PubChem CID71116744
Molecular FormulaC26H36N6O4S
Molecular Weight528.68 g/mol
Exact Mass528.25
IUPAC Name1-(2,2-dimethylpropyl)-3-methyl-5-[1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]piperidin-3-yl]imidazo[4,5-b]pyridin-2-one
SMILESCn1c(=O)n(CC(C)(C)C)c2ccc(C3CCCN(S(=O)(=O)c4ccc(N5CCOCC5)nc4)C3)nc21
InChIInChI=1S/C26H36N6O4S/c1-26(2,3)18-32-22-9-8-21(28-24(22)29(4)25(32)33)19-6-5-11-31(17-19)37(34,35)20-7-10-23(27-16-20)30-12-14-36-15-13-30/h7-10,16,19H,5-6,11-15,17-18H2,1-4H3
InChIKeyBZSWCSVEAKJQAK-UHFFFAOYSA-N
XLogP2.58
TPSA102.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.68
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-3-methyl-5-[1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]piperidin-3-yl]imidazo[4,5-b]pyridin-2-one?
The IUPAC name of 1-(2,2-dimethylpropyl)-3-methyl-5-[1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]piperidin-3-yl]imidazo[4,5-b]pyridin-2-one (CID 71116744) is 1-(2,2-dimethylpropyl)-3-methyl-5-[1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]piperidin-3-yl]imidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-3-methyl-5-[1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]piperidin-3-yl]imidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 1-(2,2-dimethylpropyl)-3-methyl-5-[1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]piperidin-3-yl]imidazo[4,5-b]pyridin-2-one is Cn1c(=O)n(CC(C)(C)C)c2ccc(C3CCCN(S(=O)(=O)c4ccc(N5CCOCC5)nc4)C3)nc21.
What is the InChIKey of 1-(2,2-dimethylpropyl)-3-methyl-5-[1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]piperidin-3-yl]imidazo[4,5-b]pyridin-2-one?
The InChIKey is BZSWCSVEAKJQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O4S/c1-26(2,3)18-32-22-9-8-21(28-24(22)29(4)25(32)33)19-6-5-11-31(17-19)37(34,35)20-7-10-23(27-16-20)30-12-14-36-15-13-30/h7-10,16,19H,5-6,11-15,17-18H2,1-4H3.
What are the key properties of 1-(2,2-dimethylpropyl)-3-methyl-5-[1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]piperidin-3-yl]imidazo[4,5-b]pyridin-2-one?
1-(2,2-dimethylpropyl)-3-methyl-5-[1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]piperidin-3-yl]imidazo[4,5-b]pyridin-2-one has a molecular weight of 528.68 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-3-methyl-5-[1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]piperidin-3-yl]imidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 71116744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).