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

C29H32N4O4 — CID 177379912

IUPAC3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one
SMILESCOc1cccc(-n2ccc3c(=O)n(CC4(O)CCN(C(=O)C[C@@H](C)c5ccccc5)CC4)cnc32)c1
InChIInChI=1S/C29H32N4O4/c1-21(22-7-4-3-5-8-22)17-26(34)31-15-12-29(36,13-16-31)19-32-20-30-27-25(28(32)35)11-14-33(27)23-9-6-10-24(18-23)37-2/h3-11,14,18,20-21,36H,12-13,15-17,19H2,1-2H3/t21-/m1/s1
InChIKeyUFYUKKDJNYHRRR-OAQYLSRUSA-N
MW500.60 g/mol
LogP3.74
Rot. Bonds7

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

3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 177379912) has the molecular formula C29H32N4O4 and a molecular weight of 500.60 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID177379912
Molecular FormulaC29H32N4O4
Molecular Weight500.60 g/mol
Exact Mass500.24
IUPAC Name3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one
SMILESCOc1cccc(-n2ccc3c(=O)n(CC4(O)CCN(C(=O)C[C@@H](C)c5ccccc5)CC4)cnc32)c1
InChIInChI=1S/C29H32N4O4/c1-21(22-7-4-3-5-8-22)17-26(34)31-15-12-29(36,13-16-31)19-32-20-30-27-25(28(32)35)11-14-33(27)23-9-6-10-24(18-23)37-2/h3-11,14,18,20-21,36H,12-13,15-17,19H2,1-2H3/t21-/m1/s1
InChIKeyUFYUKKDJNYHRRR-OAQYLSRUSA-N
XLogP3.74
TPSA89.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one (CID 177379912) is 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one is COc1cccc(-n2ccc3c(=O)n(CC4(O)CCN(C(=O)C[C@@H](C)c5ccccc5)CC4)cnc32)c1.
What is the InChIKey of 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is UFYUKKDJNYHRRR-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H32N4O4/c1-21(22-7-4-3-5-8-22)17-26(34)31-15-12-29(36,13-16-31)19-32-20-30-27-25(28(32)35)11-14-33(27)23-9-6-10-24(18-23)37-2/h3-11,14,18,20-21,36H,12-13,15-17,19H2,1-2H3/t21-/m1/s1.
What are the key properties of 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one?
3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 500.60 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 177379912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).