3-[[4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one

C30H33N5O3 — CID 138608251

IUPAC3-[[4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one
SMILESO=C([C@@H]1CCNC[C@H]1c1ccccc1)N1CCC(O)(Cn2cnc3c(ccn3-c3ccccc3)c2=O)CC1
InChIInChI=1S/C30H33N5O3/c36-28(24-11-15-31-19-26(24)22-7-3-1-4-8-22)33-17-13-30(38,14-18-33)20-34-21-32-27-25(29(34)37)12-16-35(27)23-9-5-2-6-10-23/h1-10,12,16,21,24,26,31,38H,11,13-15,17-20H2/t24-,26+/m1/s1
InChIKeyRDFJHEFCCUGDIY-RSXGOPAZSA-N
MW511.63 g/mol
LogP2.93
Rot. Bonds5

About 3-[[4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one

3-[[4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 138608251) has the molecular formula C30H33N5O3 and a molecular weight of 511.63 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one
PubChem CID138608251
Molecular FormulaC30H33N5O3
Molecular Weight511.63 g/mol
Exact Mass511.26
IUPAC Name3-[[4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one
SMILESO=C([C@@H]1CCNC[C@H]1c1ccccc1)N1CCC(O)(Cn2cnc3c(ccn3-c3ccccc3)c2=O)CC1
InChIInChI=1S/C30H33N5O3/c36-28(24-11-15-31-19-26(24)22-7-3-1-4-8-22)33-17-13-30(38,14-18-33)20-34-21-32-27-25(29(34)37)12-16-35(27)23-9-5-2-6-10-23/h1-10,12,16,21,24,26,31,38H,11,13-15,17-20H2/t24-,26+/m1/s1
InChIKeyRDFJHEFCCUGDIY-RSXGOPAZSA-N
XLogP2.93
TPSA92.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.63
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[[4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one (CID 138608251) is 3-[[4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[[4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one is O=C([C@@H]1CCNC[C@H]1c1ccccc1)N1CCC(O)(Cn2cnc3c(ccn3-c3ccccc3)c2=O)CC1.
What is the InChIKey of 3-[[4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is RDFJHEFCCUGDIY-RSXGOPAZSA-N. The full InChI is InChI=1S/C30H33N5O3/c36-28(24-11-15-31-19-26(24)22-7-3-1-4-8-22)33-17-13-30(38,14-18-33)20-34-21-32-27-25(29(34)37)12-16-35(27)23-9-5-2-6-10-23/h1-10,12,16,21,24,26,31,38H,11,13-15,17-20H2/t24-,26+/m1/s1.
What are the key properties of 3-[[4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one?
3-[[4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 511.63 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 138608251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).