[3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(3-pyrimidin-2-yloxyphenyl)methanone

C26H29N5O3 — CID 110150685

IUPAC[3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(3-pyrimidin-2-yloxyphenyl)methanone
SMILESO=C(c1cccc(Oc2ncccn2)c1)N1CCC(O)(CN2CCN(c3ccccc3)CC2)C1
InChIInChI=1S/C26H29N5O3/c32-24(21-6-4-9-23(18-21)34-25-27-11-5-12-28-25)31-13-10-26(33,20-31)19-29-14-16-30(17-15-29)22-7-2-1-3-8-22/h1-9,11-12,18,33H,10,13-17,19-20H2
InChIKeyKMLZIQAVFMUKPL-UHFFFAOYSA-N
MW459.55 g/mol
LogP2.67
Rot. Bonds6

About [3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(3-pyrimidin-2-yloxyphenyl)methanone

[3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(3-pyrimidin-2-yloxyphenyl)methanone (PubChem CID 110150685) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is [3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(3-pyrimidin-2-yloxyphenyl)methanone.

Molecular Properties

Compound Name[3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(3-pyrimidin-2-yloxyphenyl)methanone
PubChem CID110150685
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Name[3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(3-pyrimidin-2-yloxyphenyl)methanone
SMILESO=C(c1cccc(Oc2ncccn2)c1)N1CCC(O)(CN2CCN(c3ccccc3)CC2)C1
InChIInChI=1S/C26H29N5O3/c32-24(21-6-4-9-23(18-21)34-25-27-11-5-12-28-25)31-13-10-26(33,20-31)19-29-14-16-30(17-15-29)22-7-2-1-3-8-22/h1-9,11-12,18,33H,10,13-17,19-20H2
InChIKeyKMLZIQAVFMUKPL-UHFFFAOYSA-N
XLogP2.67
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[3-[(3R)-3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
CID 124983047
[(3R)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 124944302
[3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 127248040
(3-fluorophenyl)-[3-hydroxy-3-(phenoxymethyl)pyrrolidin-1-yl]methanone
CID 132649138
[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 110108998
(3-phenoxyphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 5137959
3,4-dihydro-1H-isoquinolin-2-yl-(3-pyrimidin-2-yloxyphenyl)methanone
CID 162661158
2-hydroxy-1-[(4R)-4-hydroxy-4-[(4-phenylpiperazin-1-yl)methyl]azepan-1-yl]ethanone
CID 124999720
(4-phenylpiperazin-1-yl)-(3-propoxyphenyl)methanone
CID 17175869
[4-(3-chlorophenyl)piperazin-1-yl]-(3-pyridin-2-yloxyphenyl)methanone
CID 90596721
[3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone
CID 132770902
1-[3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 155983602

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(3-pyrimidin-2-yloxyphenyl)methanone?
The IUPAC name of [3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(3-pyrimidin-2-yloxyphenyl)methanone (CID 110150685) is [3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(3-pyrimidin-2-yloxyphenyl)methanone.
What is the SMILES notation for [3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(3-pyrimidin-2-yloxyphenyl)methanone?
The canonical SMILES for [3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(3-pyrimidin-2-yloxyphenyl)methanone is O=C(c1cccc(Oc2ncccn2)c1)N1CCC(O)(CN2CCN(c3ccccc3)CC2)C1.
What is the InChIKey of [3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(3-pyrimidin-2-yloxyphenyl)methanone?
The InChIKey is KMLZIQAVFMUKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3/c32-24(21-6-4-9-23(18-21)34-25-27-11-5-12-28-25)31-13-10-26(33,20-31)19-29-14-16-30(17-15-29)22-7-2-1-3-8-22/h1-9,11-12,18,33H,10,13-17,19-20H2.
What are the key properties of [3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(3-pyrimidin-2-yloxyphenyl)methanone?
[3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(3-pyrimidin-2-yloxyphenyl)methanone has a molecular weight of 459.55 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(3-pyrimidin-2-yloxyphenyl)methanone is sourced from PubChem (CID 110150685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).