(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide

C30H36N6O3 — CID 58985209

IUPAC(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide
SMILESCC(C)c1cc(NC(=O)[C@@H]2CCN(CC(=O)N3CCN(c4ccc(-c5ncccn5)cc4)CC3)C2)ccc1O
InChIInChI=1S/C30H36N6O3/c1-21(2)26-18-24(6-9-27(26)37)33-30(39)23-10-13-34(19-23)20-28(38)36-16-14-35(15-17-36)25-7-4-22(5-8-25)29-31-11-3-12-32-29/h3-9,11-12,18,21,23,37H,10,13-17,19-20H2,1-2H3,(H,33,39)/t23-/m1/s1
InChIKeyQBSJGELDWMYNBG-HSZRJFAPSA-N
MW528.66 g/mol
LogP3.58
Rot. Bonds7

About (3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide

(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide (PubChem CID 58985209) has the molecular formula C30H36N6O3 and a molecular weight of 528.66 g/mol. Its IUPAC name is (3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide
PubChem CID58985209
Molecular FormulaC30H36N6O3
Molecular Weight528.66 g/mol
Exact Mass528.28
IUPAC Name(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide
SMILESCC(C)c1cc(NC(=O)[C@@H]2CCN(CC(=O)N3CCN(c4ccc(-c5ncccn5)cc4)CC3)C2)ccc1O
InChIInChI=1S/C30H36N6O3/c1-21(2)26-18-24(6-9-27(26)37)33-30(39)23-10-13-34(19-23)20-28(38)36-16-14-35(15-17-36)25-7-4-22(5-8-25)29-31-11-3-12-32-29/h3-9,11-12,18,21,23,37H,10,13-17,19-20H2,1-2H3,(H,33,39)/t23-/m1/s1
InChIKeyQBSJGELDWMYNBG-HSZRJFAPSA-N
XLogP3.58
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.66
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide (CID 58985209) is (3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide is CC(C)c1cc(NC(=O)[C@@H]2CCN(CC(=O)N3CCN(c4ccc(-c5ncccn5)cc4)CC3)C2)ccc1O.
What is the InChIKey of (3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide?
The InChIKey is QBSJGELDWMYNBG-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H36N6O3/c1-21(2)26-18-24(6-9-27(26)37)33-30(39)23-10-13-34(19-23)20-28(38)36-16-14-35(15-17-36)25-7-4-22(5-8-25)29-31-11-3-12-32-29/h3-9,11-12,18,21,23,37H,10,13-17,19-20H2,1-2H3,(H,33,39)/t23-/m1/s1.
What are the key properties of (3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide?
(3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide has a molecular weight of 528.66 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(4-hydroxy-3-propan-2-ylphenyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 58985209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).