3-[[4-hydroxy-1-[(1R,2R)-2-(2-oxopyrrolidin-1-yl)cyclohexanecarbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one

C30H37N5O5 — CID 152579930

IUPAC3-[[4-hydroxy-1-[(1R,2R)-2-(2-oxopyrrolidin-1-yl)cyclohexanecarbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-n2ccc3c(=O)n(CC4(O)CCN(C(=O)[C@@H]5CCCC[C@H]5N5CCCC5=O)CC4)cnc32)cc1
InChIInChI=1S/C30H37N5O5/c1-40-22-10-8-21(9-11-22)34-16-12-24-27(34)31-20-33(29(24)38)19-30(39)13-17-32(18-14-30)28(37)23-5-2-3-6-25(23)35-15-4-7-26(35)36/h8-12,16,20,23,25,39H,2-7,13-15,17-19H2,1H3/t23-,25-/m1/s1
InChIKeyYTGKIXWJAIUNFU-ILBGXUMGSA-N
MW547.66 g/mol
LogP2.73
Rot. Bonds6

About 3-[[4-hydroxy-1-[(1R,2R)-2-(2-oxopyrrolidin-1-yl)cyclohexanecarbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one

3-[[4-hydroxy-1-[(1R,2R)-2-(2-oxopyrrolidin-1-yl)cyclohexanecarbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 152579930) has the molecular formula C30H37N5O5 and a molecular weight of 547.66 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-[(1R,2R)-2-(2-oxopyrrolidin-1-yl)cyclohexanecarbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[4-hydroxy-1-[(1R,2R)-2-(2-oxopyrrolidin-1-yl)cyclohexanecarbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID152579930
Molecular FormulaC30H37N5O5
Molecular Weight547.66 g/mol
Exact Mass547.28
IUPAC Name3-[[4-hydroxy-1-[(1R,2R)-2-(2-oxopyrrolidin-1-yl)cyclohexanecarbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-n2ccc3c(=O)n(CC4(O)CCN(C(=O)[C@@H]5CCCC[C@H]5N5CCCC5=O)CC4)cnc32)cc1
InChIInChI=1S/C30H37N5O5/c1-40-22-10-8-21(9-11-22)34-16-12-24-27(34)31-20-33(29(24)38)19-30(39)13-17-32(18-14-30)28(37)23-5-2-3-6-25(23)35-15-4-7-26(35)36/h8-12,16,20,23,25,39H,2-7,13-15,17-19H2,1H3/t23-,25-/m1/s1
InChIKeyYTGKIXWJAIUNFU-ILBGXUMGSA-N
XLogP2.73
TPSA109.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.66
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[[4-hydroxy-1-[(1R,2R)-2-(2-oxopyrrolidin-1-yl)cyclohexanecarbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

3-[[1-[(1S,2S)-4,4-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one
CID 155163152
tert-butyl 4-[4-hydroxy-4-[[7-(4-methoxyphenyl)-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidine-1-carboxylate
CID 155889047
3-[[1-(4,4-difluoro-2-thiophen-2-ylcyclohexanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one
CID 155434131
3-[[4-hydroxy-1-[(1R,2R,3R)-3-hydroxy-2-phenylcyclohexanecarbonyl]piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one
CID 155434200
3-[[4-hydroxy-1-[(3R,4R)-1-(1,3-oxazol-4-ylmethyl)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one
CID 138540522
3-[[4-hydroxy-1-[1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one
CID 171637905
3-[[4-hydroxy-1-[(3R,4R)-1-[(6-methyl-3-pyridinyl)methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one
CID 138540494
3-[[1-[(3R,4R)-1-(2-fluorophenyl)sulfonyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one
CID 138608388
3-[[4-hydroxy-1-[(3R,4R)-1-[(2-methylpyrazol-3-yl)methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one
CID 138540524
3-[[1-[(3R,4R)-1-(2,2-dimethylpropanoyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one
CID 138609581
3-[[4-hydroxy-1-(2-phenylcyclohexanecarbonyl)piperidin-4-yl]methyl]-7-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-4-one
CID 155434051
3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one
CID 138540650

Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-1-[(1R,2R)-2-(2-oxopyrrolidin-1-yl)cyclohexanecarbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[[4-hydroxy-1-[(1R,2R)-2-(2-oxopyrrolidin-1-yl)cyclohexanecarbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one (CID 152579930) is 3-[[4-hydroxy-1-[(1R,2R)-2-(2-oxopyrrolidin-1-yl)cyclohexanecarbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[4-hydroxy-1-[(1R,2R)-2-(2-oxopyrrolidin-1-yl)cyclohexanecarbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[[4-hydroxy-1-[(1R,2R)-2-(2-oxopyrrolidin-1-yl)cyclohexanecarbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one is COc1ccc(-n2ccc3c(=O)n(CC4(O)CCN(C(=O)[C@@H]5CCCC[C@H]5N5CCCC5=O)CC4)cnc32)cc1.
What is the InChIKey of 3-[[4-hydroxy-1-[(1R,2R)-2-(2-oxopyrrolidin-1-yl)cyclohexanecarbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is YTGKIXWJAIUNFU-ILBGXUMGSA-N. The full InChI is InChI=1S/C30H37N5O5/c1-40-22-10-8-21(9-11-22)34-16-12-24-27(34)31-20-33(29(24)38)19-30(39)13-17-32(18-14-30)28(37)23-5-2-3-6-25(23)35-15-4-7-26(35)36/h8-12,16,20,23,25,39H,2-7,13-15,17-19H2,1H3/t23-,25-/m1/s1.
What are the key properties of 3-[[4-hydroxy-1-[(1R,2R)-2-(2-oxopyrrolidin-1-yl)cyclohexanecarbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one?
3-[[4-hydroxy-1-[(1R,2R)-2-(2-oxopyrrolidin-1-yl)cyclohexanecarbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 547.66 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-hydroxy-1-[(1R,2R)-2-(2-oxopyrrolidin-1-yl)cyclohexanecarbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 152579930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).