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

C35H38N6O5 — CID 138540522

IUPAC3-[[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
SMILESCOc1ccc(-n2ccc3c(=O)n(CC4(O)CCN(C(=O)[C@@H]5CCN(Cc6cocn6)C[C@H]5c5ccccc5)CC4)cnc32)cc1
InChIInChI=1S/C35H38N6O5/c1-45-28-9-7-27(8-10-28)41-16-12-30-32(41)36-23-40(34(30)43)22-35(44)13-17-39(18-14-35)33(42)29-11-15-38(19-26-21-46-24-37-26)20-31(29)25-5-3-2-4-6-25/h2-10,12,16,21,23-24,29,31,44H,11,13-15,17-20,22H2,1H3/t29-,31+/m1/s1
InChIKeyLUKUZOFEVZJTTH-VEEOACQBSA-N
MW622.73 g/mol
LogP3.84
Rot. Bonds8

About 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

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 (PubChem CID 138540522) has the molecular formula C35H38N6O5 and a molecular weight of 622.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[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
PubChem CID138540522
Molecular FormulaC35H38N6O5
Molecular Weight622.73 g/mol
Exact Mass622.29
IUPAC Name3-[[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
SMILESCOc1ccc(-n2ccc3c(=O)n(CC4(O)CCN(C(=O)[C@@H]5CCN(Cc6cocn6)C[C@H]5c5ccccc5)CC4)cnc32)cc1
InChIInChI=1S/C35H38N6O5/c1-45-28-9-7-27(8-10-28)41-16-12-30-32(41)36-23-40(34(30)43)22-35(44)13-17-39(18-14-35)33(42)29-11-15-38(19-26-21-46-24-37-26)20-31(29)25-5-3-2-4-6-25/h2-10,12,16,21,23-24,29,31,44H,11,13-15,17-20,22H2,1H3/t29-,31+/m1/s1
InChIKeyLUKUZOFEVZJTTH-VEEOACQBSA-N
XLogP3.84
TPSA118.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.73
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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-[[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-[[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-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one
CID 138540443
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-[(1S,2S)-4,4-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one
CID 155163152
3-[[1-[(3R,4R)-1-[(2-bromo-1,3-thiazol-5-yl)methyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one
CID 138540273
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-[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
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-[[1-[(3R,4R)-1-[[2-(5-amino-6-methoxy-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one
CID 138540421
7-(4-fluoro-3-methoxyphenyl)-3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methoxy-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one
CID 138608153

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(-n2ccc3c(=O)n(CC4(O)CCN(C(=O)[C@@H]5CCN(Cc6cocn6)C[C@H]5c5ccccc5)CC4)cnc32)cc1.
What is the InChIKey of 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?
The InChIKey is LUKUZOFEVZJTTH-VEEOACQBSA-N. The full InChI is InChI=1S/C35H38N6O5/c1-45-28-9-7-27(8-10-28)41-16-12-30-32(41)36-23-40(34(30)43)22-35(44)13-17-39(18-14-35)33(42)29-11-15-38(19-26-21-46-24-37-26)20-31(29)25-5-3-2-4-6-25/h2-10,12,16,21,23-24,29,31,44H,11,13-15,17-20,22H2,1H3/t29-,31+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 622.73 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138540522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).