5-[4-[2-hydroxy-3-(4-methyl-3-oxopiperazin-1-yl)propoxy]phenyl]-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one

C26H31N5O4 — CID 169489833

IUPAC5-[4-[2-hydroxy-3-(4-methyl-3-oxopiperazin-1-yl)propoxy]phenyl]-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCN1CCN(CC(O)COc2ccc(C3=CN(c4ccccc4)C4NCNC(=O)C34)cc2)CC1=O
InChIInChI=1S/C26H31N5O4/c1-29-11-12-30(15-23(29)33)13-20(32)16-35-21-9-7-18(8-10-21)22-14-31(19-5-3-2-4-6-19)25-24(22)26(34)28-17-27-25/h2-10,14,20,24-25,27,32H,11-13,15-17H2,1H3,(H,28,34)
InChIKeyQUKFKMDCBOYDLA-UHFFFAOYSA-N
MW477.57 g/mol
LogP0.68
Rot. Bonds7

About 5-[4-[2-hydroxy-3-(4-methyl-3-oxopiperazin-1-yl)propoxy]phenyl]-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one

5-[4-[2-hydroxy-3-(4-methyl-3-oxopiperazin-1-yl)propoxy]phenyl]-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 169489833) has the molecular formula C26H31N5O4 and a molecular weight of 477.57 g/mol. Its IUPAC name is 5-[4-[2-hydroxy-3-(4-methyl-3-oxopiperazin-1-yl)propoxy]phenyl]-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[4-[2-hydroxy-3-(4-methyl-3-oxopiperazin-1-yl)propoxy]phenyl]-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID169489833
Molecular FormulaC26H31N5O4
Molecular Weight477.57 g/mol
Exact Mass477.24
IUPAC Name5-[4-[2-hydroxy-3-(4-methyl-3-oxopiperazin-1-yl)propoxy]phenyl]-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCN1CCN(CC(O)COc2ccc(C3=CN(c4ccccc4)C4NCNC(=O)C34)cc2)CC1=O
InChIInChI=1S/C26H31N5O4/c1-29-11-12-30(15-23(29)33)13-20(32)16-35-21-9-7-18(8-10-21)22-14-31(19-5-3-2-4-6-19)25-24(22)26(34)28-17-27-25/h2-10,14,20,24-25,27,32H,11-13,15-17H2,1H3,(H,28,34)
InChIKeyQUKFKMDCBOYDLA-UHFFFAOYSA-N
XLogP0.68
TPSA97.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-[4-[2-hydroxy-3-(4-methyl-3-oxopiperazin-1-yl)propoxy]phenyl]-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

5-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one
CID 169489831
5-[4-(2,3-dihydroxypropoxy)phenyl]-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one
CID 169489847
5-[4-[(2S)-2-hydroxypropoxy]phenyl]-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one
CID 169489836
4-[2-hydroxy-3-(4-methyl-3-oxopiperazin-1-yl)propoxy]benzonitrile
CID 64683066
4-[(2S)-2-hydroxy-3-phenoxypropyl]piperazin-2-one
CID 2421334
4-[[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]-1-methylpiperazin-2-one
CID 72889018
1-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-3-phenoxypropan-2-ol
CID 71879588
1-(4-phenylphenoxy)-3-piperazin-1-ylpropan-2-ol
CID 54773385
1-(4-ethylpiperazin-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 3578916
1-[4-[2-hydroxy-3-[4-(2-phenoxyethyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(2-phenoxyethyl)piperazin-1-yl]propan-2-ol
CID 4234342
4-[3-(4-ethylphenoxy)-2-hydroxypropyl]piperazin-2-one
CID 18086489
1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(4-phenylphenoxy)propan-2-ol
CID 2938679

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-hydroxy-3-(4-methyl-3-oxopiperazin-1-yl)propoxy]phenyl]-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-[4-[2-hydroxy-3-(4-methyl-3-oxopiperazin-1-yl)propoxy]phenyl]-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one (CID 169489833) is 5-[4-[2-hydroxy-3-(4-methyl-3-oxopiperazin-1-yl)propoxy]phenyl]-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-[4-[2-hydroxy-3-(4-methyl-3-oxopiperazin-1-yl)propoxy]phenyl]-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-[4-[2-hydroxy-3-(4-methyl-3-oxopiperazin-1-yl)propoxy]phenyl]-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one is CN1CCN(CC(O)COc2ccc(C3=CN(c4ccccc4)C4NCNC(=O)C34)cc2)CC1=O.
What is the InChIKey of 5-[4-[2-hydroxy-3-(4-methyl-3-oxopiperazin-1-yl)propoxy]phenyl]-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is QUKFKMDCBOYDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O4/c1-29-11-12-30(15-23(29)33)13-20(32)16-35-21-9-7-18(8-10-21)22-14-31(19-5-3-2-4-6-19)25-24(22)26(34)28-17-27-25/h2-10,14,20,24-25,27,32H,11-13,15-17H2,1H3,(H,28,34).
What are the key properties of 5-[4-[2-hydroxy-3-(4-methyl-3-oxopiperazin-1-yl)propoxy]phenyl]-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one?
5-[4-[2-hydroxy-3-(4-methyl-3-oxopiperazin-1-yl)propoxy]phenyl]-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 477.57 g/mol, XLogP of 0.68, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-hydroxy-3-(4-methyl-3-oxopiperazin-1-yl)propoxy]phenyl]-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 169489833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).