1-[3-[4-[[(3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl)methyl-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one

C25H35N5O3 — CID 132779553

IUPAC1-[3-[4-[[(3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl)methyl-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one
SMILESCN(Cc1ccc(OCCCN2CCCC2=O)cc1)CC1(O)CCCN(c2ncccn2)C1
InChIInChI=1S/C25H35N5O3/c1-28(19-25(32)11-3-15-30(20-25)24-26-12-4-13-27-24)18-21-7-9-22(10-8-21)33-17-5-16-29-14-2-6-23(29)31/h4,7-10,12-13,32H,2-3,5-6,11,14-20H2,1H3
InChIKeyQRXRFIDTWHMBKO-UHFFFAOYSA-N
MW453.59 g/mol
LogP2.33
Rot. Bonds10

About 1-[3-[4-[[(3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl)methyl-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one

1-[3-[4-[[(3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl)methyl-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one (PubChem CID 132779553) has the molecular formula C25H35N5O3 and a molecular weight of 453.59 g/mol. Its IUPAC name is 1-[3-[4-[[(3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl)methyl-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[4-[[(3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl)methyl-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one
PubChem CID132779553
Molecular FormulaC25H35N5O3
Molecular Weight453.59 g/mol
Exact Mass453.27
IUPAC Name1-[3-[4-[[(3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl)methyl-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one
SMILESCN(Cc1ccc(OCCCN2CCCC2=O)cc1)CC1(O)CCCN(c2ncccn2)C1
InChIInChI=1S/C25H35N5O3/c1-28(19-25(32)11-3-15-30(20-25)24-26-12-4-13-27-24)18-21-7-9-22(10-8-21)33-17-5-16-29-14-2-6-23(29)31/h4,7-10,12-13,32H,2-3,5-6,11,14-20H2,1H3
InChIKeyQRXRFIDTWHMBKO-UHFFFAOYSA-N
XLogP2.33
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-[4-[[[(3R)-3-hydroxy-1-pyrazin-2-ylpiperidin-3-yl]methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one
CID 129456351
3-[[[4-(2-fluoroethoxy)phenyl]methyl-methylamino]methyl]-1-pyrazin-2-ylpiperidin-3-ol
CID 132777867
3-[[methyl-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]amino]methyl]-1-pyrazin-2-ylpiperidin-3-ol
CID 132778663
1-[3-[4-[[[(2R)-3-(2-ethoxyphenoxy)-2-hydroxypropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one
CID 129457094
2-(4-fluorophenyl)-N-[[(3R)-3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl]methyl]-N-methylacetamide
CID 124987350
(3R)-3-[[[4-(2-ethoxyethoxy)phenyl]methylamino]methyl]-1-pyrimidin-2-ylpiperidin-3-ol
CID 129458283
1-[3-[4-[[[(2S)-3-cyclohexyloxy-2-hydroxypropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one
CID 129455458
3-[[methyl-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]amino]methyl]-1-pyrazin-2-ylpiperidin-3-ol
CID 132778730
1-[3-[4-[[[(2R)-2-hydroxy-3-indol-1-ylpropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one
CID 129458533
(6R)-2-(3-methoxypropyl)-8-pyrimidin-2-yl-2,8-diazaspiro[5.5]undecan-3-one
CID 95867371
N-[(3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl)methyl]-N-methyl-3-phenoxypropanamide
CID 110123966
1-[3-[4-[[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one
CID 129454854

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[[(3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl)methyl-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[4-[[(3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl)methyl-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one (CID 132779553) is 1-[3-[4-[[(3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl)methyl-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[4-[[(3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl)methyl-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[4-[[(3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl)methyl-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one is CN(Cc1ccc(OCCCN2CCCC2=O)cc1)CC1(O)CCCN(c2ncccn2)C1.
What is the InChIKey of 1-[3-[4-[[(3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl)methyl-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one?
The InChIKey is QRXRFIDTWHMBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O3/c1-28(19-25(32)11-3-15-30(20-25)24-26-12-4-13-27-24)18-21-7-9-22(10-8-21)33-17-5-16-29-14-2-6-23(29)31/h4,7-10,12-13,32H,2-3,5-6,11,14-20H2,1H3.
What are the key properties of 1-[3-[4-[[(3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl)methyl-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one?
1-[3-[4-[[(3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl)methyl-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one has a molecular weight of 453.59 g/mol, XLogP of 2.33, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[[(3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl)methyl-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one is sourced from PubChem (CID 132779553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).