3-[[1-[(3R,4R)-1-[(3-fluorophenyl)methyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one

C32H36FN5O3 — CID 138539694

IUPAC3-[[1-[(3R,4R)-1-[(3-fluorophenyl)methyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
SMILESCn1ccc2c(=O)n(CC3(O)CCN(C(=O)[C@@H]4CCN(Cc5cccc(F)c5)C[C@H]4c4ccccc4)CC3)cnc21
InChIInChI=1S/C32H36FN5O3/c1-35-14-10-27-29(35)34-22-38(31(27)40)21-32(41)12-16-37(17-13-32)30(39)26-11-15-36(19-23-6-5-9-25(33)18-23)20-28(26)24-7-3-2-4-8-24/h2-10,14,18,22,26,28,41H,11-13,15-17,19-21H2,1H3/t26-,28+/m1/s1
InChIKeyOUPWTODNVFOTDG-IAPPQJPRSA-N
MW557.67 g/mol
LogP3.53
Rot. Bonds6

About 3-[[1-[(3R,4R)-1-[(3-fluorophenyl)methyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one

3-[[1-[(3R,4R)-1-[(3-fluorophenyl)methyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 138539694) has the molecular formula C32H36FN5O3 and a molecular weight of 557.67 g/mol. Its IUPAC name is 3-[[1-[(3R,4R)-1-[(3-fluorophenyl)methyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-[(3R,4R)-1-[(3-fluorophenyl)methyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
PubChem CID138539694
Molecular FormulaC32H36FN5O3
Molecular Weight557.67 g/mol
Exact Mass557.28
IUPAC Name3-[[1-[(3R,4R)-1-[(3-fluorophenyl)methyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
SMILESCn1ccc2c(=O)n(CC3(O)CCN(C(=O)[C@@H]4CCN(Cc5cccc(F)c5)C[C@H]4c4ccccc4)CC3)cnc21
InChIInChI=1S/C32H36FN5O3/c1-35-14-10-27-29(35)34-22-38(31(27)40)21-32(41)12-16-37(17-13-32)30(39)26-11-15-36(19-23-6-5-9-25(33)18-23)20-28(26)24-7-3-2-4-8-24/h2-10,14,18,22,26,28,41H,11-13,15-17,19-21H2,1H3/t26-,28+/m1/s1
InChIKeyOUPWTODNVFOTDG-IAPPQJPRSA-N
XLogP3.53
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.67
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[[1-[(3R,4R)-1-[(3-fluorophenyl)methyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

3-[[1-[(3R,4R)-1-(3-fluorobenzoyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
CID 138539625
3-[[1-[(3R,4R)-1-[(3-fluorophenyl)methyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 138540222
3-[[1-[(3S,4S)-1-benzyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-ethylpyrrolo[2,3-d]pyrimidin-4-one
CID 138539844
3-[[1-[(3R,4R)-1-benzoyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
CID 138539992
3-[[4-hydroxy-1-[(3R,4R)-3-phenyl-1-[(2-pyridin-4-yl-1,3-thiazol-5-yl)methyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
CID 138540072
3-[[4-hydroxy-1-[(3R,4R)-1-(3-methylbenzoyl)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
CID 138540578
3-[[1-[(3R,4R)-1-(2-acetylbenzoyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
CID 138539676
3-[[1-[1-(2-acetylbenzoyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
CID 138539677
3-[[4-hydroxy-1-[(3R,4R)-3-phenyl-1-(5-phenylthiophene-2-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
CID 138540094
methyl 2-[(3R,4R)-4-[4-hydroxy-4-[(7-methyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl)methyl]piperidine-1-carbonyl]-3-phenylpiperidine-1-carbonyl]benzoate
CID 138539752
5-[5-[[(3R,4R)-4-[4-hydroxy-4-[(7-methyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl)methyl]piperidine-1-carbonyl]-3-phenylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]pyridine-2-carbonitrile
CID 138539805
3-[[1-[(3R,4R)-1-[5-(5-chloro-2-fluoro-4-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
CID 138539797

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(3R,4R)-1-[(3-fluorophenyl)methyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[[1-[(3R,4R)-1-[(3-fluorophenyl)methyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one (CID 138539694) is 3-[[1-[(3R,4R)-1-[(3-fluorophenyl)methyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[1-[(3R,4R)-1-[(3-fluorophenyl)methyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[[1-[(3R,4R)-1-[(3-fluorophenyl)methyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one is Cn1ccc2c(=O)n(CC3(O)CCN(C(=O)[C@@H]4CCN(Cc5cccc(F)c5)C[C@H]4c4ccccc4)CC3)cnc21.
What is the InChIKey of 3-[[1-[(3R,4R)-1-[(3-fluorophenyl)methyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is OUPWTODNVFOTDG-IAPPQJPRSA-N. The full InChI is InChI=1S/C32H36FN5O3/c1-35-14-10-27-29(35)34-22-38(31(27)40)21-32(41)12-16-37(17-13-32)30(39)26-11-15-36(19-23-6-5-9-25(33)18-23)20-28(26)24-7-3-2-4-8-24/h2-10,14,18,22,26,28,41H,11-13,15-17,19-21H2,1H3/t26-,28+/m1/s1.
What are the key properties of 3-[[1-[(3R,4R)-1-[(3-fluorophenyl)methyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one?
3-[[1-[(3R,4R)-1-[(3-fluorophenyl)methyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 557.67 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(3R,4R)-1-[(3-fluorophenyl)methyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 138539694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).