6-(4-aminophenyl)-1-[(2R)-2-[[4-(phenoxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]hexane-1,4-dione

C26H31N5O3 — CID 159881607

IUPAC6-(4-aminophenyl)-1-[(2R)-2-[[4-(phenoxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]hexane-1,4-dione
SMILESNc1ccc(CCC(=O)CCC(=O)N2CCC[C@@H]2Cn2cc(COc3ccccc3)nn2)cc1
InChIInChI=1S/C26H31N5O3/c27-21-11-8-20(9-12-21)10-13-24(32)14-15-26(33)31-16-4-5-23(31)18-30-17-22(28-29-30)19-34-25-6-2-1-3-7-25/h1-3,6-9,11-12,17,23H,4-5,10,13-16,18-19,27H2/t23-/m1/s1
InChIKeyLXNIKRLRZWAPFC-HSZRJFAPSA-N
MW461.57 g/mol
LogP3.41
Rot. Bonds11

About 6-(4-aminophenyl)-1-[(2R)-2-[[4-(phenoxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]hexane-1,4-dione

6-(4-aminophenyl)-1-[(2R)-2-[[4-(phenoxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]hexane-1,4-dione (PubChem CID 159881607) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is 6-(4-aminophenyl)-1-[(2R)-2-[[4-(phenoxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]hexane-1,4-dione.

Molecular Properties

Compound Name6-(4-aminophenyl)-1-[(2R)-2-[[4-(phenoxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]hexane-1,4-dione
PubChem CID159881607
Molecular FormulaC26H31N5O3
Molecular Weight461.57 g/mol
Exact Mass461.24
IUPAC Name6-(4-aminophenyl)-1-[(2R)-2-[[4-(phenoxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]hexane-1,4-dione
SMILESNc1ccc(CCC(=O)CCC(=O)N2CCC[C@@H]2Cn2cc(COc3ccccc3)nn2)cc1
InChIInChI=1S/C26H31N5O3/c27-21-11-8-20(9-12-21)10-13-24(32)14-15-26(33)31-16-4-5-23(31)18-30-17-22(28-29-30)19-34-25-6-2-1-3-7-25/h1-3,6-9,11-12,17,23H,4-5,10,13-16,18-19,27H2/t23-/m1/s1
InChIKeyLXNIKRLRZWAPFC-HSZRJFAPSA-N
XLogP3.41
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-(4-aminophenyl)-1-[2-(2-chlorophenyl)pyrrolidin-1-yl]hexane-1,4-dione
CID 158306492
N-benzyl-1-[[1-[3-(4-methoxyphenyl)propanoyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide
CID 171144050
(E)-1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-5-phenylpent-4-en-1-one
CID 120949960
2-(4-fluorophenoxy)-1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]ethanone
CID 120949932
(3R,6R)-N-cyclohexyl-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 44716108
(E)-1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-3-phenylbut-2-en-1-one
CID 167906141
3-phenyl-1-[(2R)-2-[(5-pyridin-2-yltetrazol-2-yl)methyl]pyrrolidin-1-yl]propan-1-one
CID 92574610
morpholin-4-yl-[(3R,6R)-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]methanone
CID 44715954
1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-2-(3-phenylcyclobutyl)ethanone
CID 120949954
3-phenoxy-1-[(2S)-2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]propan-1-one
CID 124959275
N-benzyl-1-[[1-[2-(4-ethoxyphenyl)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide
CID 171144142
[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-(2-phenyl-1,3-oxazol-4-yl)methanone
CID 120949956

Frequently Asked Questions

What is the IUPAC name of 6-(4-aminophenyl)-1-[(2R)-2-[[4-(phenoxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]hexane-1,4-dione?
The IUPAC name of 6-(4-aminophenyl)-1-[(2R)-2-[[4-(phenoxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]hexane-1,4-dione (CID 159881607) is 6-(4-aminophenyl)-1-[(2R)-2-[[4-(phenoxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]hexane-1,4-dione.
What is the SMILES notation for 6-(4-aminophenyl)-1-[(2R)-2-[[4-(phenoxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]hexane-1,4-dione?
The canonical SMILES for 6-(4-aminophenyl)-1-[(2R)-2-[[4-(phenoxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]hexane-1,4-dione is Nc1ccc(CCC(=O)CCC(=O)N2CCC[C@@H]2Cn2cc(COc3ccccc3)nn2)cc1.
What is the InChIKey of 6-(4-aminophenyl)-1-[(2R)-2-[[4-(phenoxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]hexane-1,4-dione?
The InChIKey is LXNIKRLRZWAPFC-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H31N5O3/c27-21-11-8-20(9-12-21)10-13-24(32)14-15-26(33)31-16-4-5-23(31)18-30-17-22(28-29-30)19-34-25-6-2-1-3-7-25/h1-3,6-9,11-12,17,23H,4-5,10,13-16,18-19,27H2/t23-/m1/s1.
What are the key properties of 6-(4-aminophenyl)-1-[(2R)-2-[[4-(phenoxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]hexane-1,4-dione?
6-(4-aminophenyl)-1-[(2R)-2-[[4-(phenoxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]hexane-1,4-dione has a molecular weight of 461.57 g/mol, XLogP of 3.41, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-aminophenyl)-1-[(2R)-2-[[4-(phenoxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]hexane-1,4-dione is sourced from PubChem (CID 159881607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).