3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one

C22H26N4O3 — CID 122445058

IUPAC3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESC[C@H](CC(=O)N1CCC(O)(Cn2cnc3cc[nH]c3c2=O)CC1)c1ccccc1
InChIInChI=1S/C22H26N4O3/c1-16(17-5-3-2-4-6-17)13-19(27)25-11-8-22(29,9-12-25)14-26-15-24-18-7-10-23-20(18)21(26)28/h2-7,10,15-16,23,29H,8-9,11-14H2,1H3/t16-/m1/s1
InChIKeyOXFNNKXBVXVEGG-MRXNPFEDSA-N
MW394.48 g/mol
LogP2.27
Rot. Bonds5

About 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one

3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 122445058) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID122445058
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESC[C@H](CC(=O)N1CCC(O)(Cn2cnc3cc[nH]c3c2=O)CC1)c1ccccc1
InChIInChI=1S/C22H26N4O3/c1-16(17-5-3-2-4-6-17)13-19(27)25-11-8-22(29,9-12-25)14-26-15-24-18-7-10-23-20(18)21(26)28/h2-7,10,15-16,23,29H,8-9,11-14H2,1H3/t16-/m1/s1
InChIKeyOXFNNKXBVXVEGG-MRXNPFEDSA-N
XLogP2.27
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one (CID 122445058) is 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one is C[C@H](CC(=O)N1CCC(O)(Cn2cnc3cc[nH]c3c2=O)CC1)c1ccccc1.
What is the InChIKey of 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is OXFNNKXBVXVEGG-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-16(17-5-3-2-4-6-17)13-19(27)25-11-8-22(29,9-12-25)14-26-15-24-18-7-10-23-20(18)21(26)28/h2-7,10,15-16,23,29H,8-9,11-14H2,1H3/t16-/m1/s1.
What are the key properties of 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one?
3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 394.48 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 122445058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).