1-(2,2-dimethylpropyl)-5-[2-(2-hydroxyhexanoyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-methylimidazo[4,5-b]pyridin-2-one

C25H36N4O3 — CID 71140714

IUPAC1-(2,2-dimethylpropyl)-5-[2-(2-hydroxyhexanoyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-methylimidazo[4,5-b]pyridin-2-one
SMILESCCCCC(O)C(=O)N1CC2C=C(c3ccc4c(n3)n(C)c(=O)n4CC(C)(C)C)CC2C1
InChIInChI=1S/C25H36N4O3/c1-6-7-8-21(30)23(31)28-13-17-11-16(12-18(17)14-28)19-9-10-20-22(26-19)27(5)24(32)29(20)15-25(2,3)4/h9-11,17-18,21,30H,6-8,12-15H2,1-5H3
InChIKeyANEXLPYTNIVMRP-UHFFFAOYSA-N
MW440.59 g/mol
LogP3.19
Rot. Bonds6

About 1-(2,2-dimethylpropyl)-5-[2-(2-hydroxyhexanoyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-methylimidazo[4,5-b]pyridin-2-one

1-(2,2-dimethylpropyl)-5-[2-(2-hydroxyhexanoyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-methylimidazo[4,5-b]pyridin-2-one (PubChem CID 71140714) has the molecular formula C25H36N4O3 and a molecular weight of 440.59 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-5-[2-(2-hydroxyhexanoyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-methylimidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-5-[2-(2-hydroxyhexanoyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-methylimidazo[4,5-b]pyridin-2-one
PubChem CID71140714
Molecular FormulaC25H36N4O3
Molecular Weight440.59 g/mol
Exact Mass440.28
IUPAC Name1-(2,2-dimethylpropyl)-5-[2-(2-hydroxyhexanoyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-methylimidazo[4,5-b]pyridin-2-one
SMILESCCCCC(O)C(=O)N1CC2C=C(c3ccc4c(n3)n(C)c(=O)n4CC(C)(C)C)CC2C1
InChIInChI=1S/C25H36N4O3/c1-6-7-8-21(30)23(31)28-13-17-11-16(12-18(17)14-28)19-9-10-20-22(26-19)27(5)24(32)29(20)15-25(2,3)4/h9-11,17-18,21,30H,6-8,12-15H2,1-5H3
InChIKeyANEXLPYTNIVMRP-UHFFFAOYSA-N
XLogP3.19
TPSA80.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-(3,3-difluoro-2-hydroxy-2-methylpropanoyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one
CID 71117416
1-(2,2-dimethylpropyl)-5-[2-[(1S,2R)-2-fluoro-1-hydroxycyclopentanecarbonyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-methylimidazo[4,5-b]pyridin-2-one
CID 71140713
3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylic acid
CID 135220748
1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-(pyridine-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl]imidazo[4,5-b]pyridin-2-one
CID 71117112
tert-butyl 5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 71136196
5-(1-acetylpiperidin-3-yl)-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one
CID 71475565
tert-butyl N-[4-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]cyclohex-3-en-1-yl]carbamate
CID 71128770
N-[3-(2,2-dimethylpropylamino)-6-[2-[(2S)-2-hydroxypropanoyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl]-2-pyridinyl]-N-methylnitrous amide
CID 135233262
1-(2,2-dimethylpropyl)-5-[1-(1,1-dioxo-1,4-thiazinan-4-yl)heptan-3-yl]-3-methylimidazo[4,5-b]pyridin-2-one
CID 123157919
1-(2,2-dimethylpropyl)-3-methyl-5-[2-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-2-one
CID 54761056
1-(2,2-dimethylpropyl)-5-[5-[(1S)-1-hydroxyethyl]-2-methylphenyl]-3-methylimidazo[4,5-b]pyridin-2-one
CID 86691836
5-[6-(dimethylamino)-3-pyridinyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one
CID 54761749

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-5-[2-(2-hydroxyhexanoyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-methylimidazo[4,5-b]pyridin-2-one?
The IUPAC name of 1-(2,2-dimethylpropyl)-5-[2-(2-hydroxyhexanoyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-methylimidazo[4,5-b]pyridin-2-one (CID 71140714) is 1-(2,2-dimethylpropyl)-5-[2-(2-hydroxyhexanoyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-methylimidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-5-[2-(2-hydroxyhexanoyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-methylimidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 1-(2,2-dimethylpropyl)-5-[2-(2-hydroxyhexanoyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-methylimidazo[4,5-b]pyridin-2-one is CCCCC(O)C(=O)N1CC2C=C(c3ccc4c(n3)n(C)c(=O)n4CC(C)(C)C)CC2C1.
What is the InChIKey of 1-(2,2-dimethylpropyl)-5-[2-(2-hydroxyhexanoyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-methylimidazo[4,5-b]pyridin-2-one?
The InChIKey is ANEXLPYTNIVMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O3/c1-6-7-8-21(30)23(31)28-13-17-11-16(12-18(17)14-28)19-9-10-20-22(26-19)27(5)24(32)29(20)15-25(2,3)4/h9-11,17-18,21,30H,6-8,12-15H2,1-5H3.
What are the key properties of 1-(2,2-dimethylpropyl)-5-[2-(2-hydroxyhexanoyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-methylimidazo[4,5-b]pyridin-2-one?
1-(2,2-dimethylpropyl)-5-[2-(2-hydroxyhexanoyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-methylimidazo[4,5-b]pyridin-2-one has a molecular weight of 440.59 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-5-[2-(2-hydroxyhexanoyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-methylimidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 71140714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).