(3R)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[(2-piperazin-1-ylphenyl)methyl]pyrrolidin-2-one;(3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[(2-piperazin-1-ylphenyl)methyl]pyrrolidin-2-one

C50H68N8O4 — CID 161187086

IUPAC(3R)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[(2-piperazin-1-ylphenyl)methyl]pyrrolidin-2-one;(3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[(2-piperazin-1-ylphenyl)methyl]pyrrolidin-2-one
SMILESCCC(O)(CC)c1ccc(N2CC[C@@H](Cc3ccccc3N3CCNCC3)C2=O)cn1.CCC(O)(CC)c1ccc(N2CC[C@H](Cc3ccccc3N3CCNCC3)C2=O)cn1
InChIInChI=1S/2C25H34N4O2/c2*1-3-25(31,4-2)23-10-9-21(18-27-23)29-14-11-20(24(29)30)17-19-7-5-6-8-22(19)28-15-12-26-13-16-28/h2*5-10,18,20,26,31H,3-4,11-17H2,1-2H3/t2*20-/m10/s1
InChIKeyUTFLIIIUCCUMKN-ZCLATKBISA-N
MW845.15 g/mol
LogP6.19
Rot. Bonds14

About (3R)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[(2-piperazin-1-ylphenyl)methyl]pyrrolidin-2-one;(3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[(2-piperazin-1-ylphenyl)methyl]pyrrolidin-2-one

(3R)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[(2-piperazin-1-ylphenyl)methyl]pyrrolidin-2-one;(3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[(2-piperazin-1-ylphenyl)methyl]pyrrolidin-2-one (PubChem CID 161187086) has the molecular formula C50H68N8O4 and a molecular weight of 845.15 g/mol. Its IUPAC name is (3R)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[(2-piperazin-1-ylphenyl)methyl]pyrrolidin-2-one;(3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[(2-piperazin-1-ylphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[(2-piperazin-1-ylphenyl)methyl]pyrrolidin-2-one;(3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[(2-piperazin-1-ylphenyl)methyl]pyrrolidin-2-one
PubChem CID161187086
Molecular FormulaC50H68N8O4
Molecular Weight845.15 g/mol
Exact Mass844.54
IUPAC Name(3R)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[(2-piperazin-1-ylphenyl)methyl]pyrrolidin-2-one;(3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[(2-piperazin-1-ylphenyl)methyl]pyrrolidin-2-one
SMILESCCC(O)(CC)c1ccc(N2CC[C@@H](Cc3ccccc3N3CCNCC3)C2=O)cn1.CCC(O)(CC)c1ccc(N2CC[C@H](Cc3ccccc3N3CCNCC3)C2=O)cn1
InChIInChI=1S/2C25H34N4O2/c2*1-3-25(31,4-2)23-10-9-21(18-27-23)29-14-11-20(24(29)30)17-19-7-5-6-8-22(19)28-15-12-26-13-16-28/h2*5-10,18,20,26,31H,3-4,11-17H2,1-2H3/t2*20-/m10/s1
InChIKeyUTFLIIIUCCUMKN-ZCLATKBISA-N
XLogP6.19
TPSA137.40 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.15
LogP ≤ 56.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (3R)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[(2-piperazin-1-ylphenyl)methyl]pyrrolidin-2-one;(3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[(2-piperazin-1-ylphenyl)methyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[(2-piperazin-1-ylphenyl)methyl]pyrrolidin-2-one;(3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[(2-piperazin-1-ylphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of (3R)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[(2-piperazin-1-ylphenyl)methyl]pyrrolidin-2-one;(3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[(2-piperazin-1-ylphenyl)methyl]pyrrolidin-2-one (CID 161187086) is (3R)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[(2-piperazin-1-ylphenyl)methyl]pyrrolidin-2-one;(3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[(2-piperazin-1-ylphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for (3R)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[(2-piperazin-1-ylphenyl)methyl]pyrrolidin-2-one;(3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[(2-piperazin-1-ylphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for (3R)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[(2-piperazin-1-ylphenyl)methyl]pyrrolidin-2-one;(3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[(2-piperazin-1-ylphenyl)methyl]pyrrolidin-2-one is CCC(O)(CC)c1ccc(N2CC[C@@H](Cc3ccccc3N3CCNCC3)C2=O)cn1.CCC(O)(CC)c1ccc(N2CC[C@H](Cc3ccccc3N3CCNCC3)C2=O)cn1.
What is the InChIKey of (3R)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[(2-piperazin-1-ylphenyl)methyl]pyrrolidin-2-one;(3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[(2-piperazin-1-ylphenyl)methyl]pyrrolidin-2-one?
The InChIKey is UTFLIIIUCCUMKN-ZCLATKBISA-N. The full InChI is InChI=1S/2C25H34N4O2/c2*1-3-25(31,4-2)23-10-9-21(18-27-23)29-14-11-20(24(29)30)17-19-7-5-6-8-22(19)28-15-12-26-13-16-28/h2*5-10,18,20,26,31H,3-4,11-17H2,1-2H3/t2*20-/m10/s1.
What are the key properties of (3R)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[(2-piperazin-1-ylphenyl)methyl]pyrrolidin-2-one;(3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[(2-piperazin-1-ylphenyl)methyl]pyrrolidin-2-one?
(3R)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[(2-piperazin-1-ylphenyl)methyl]pyrrolidin-2-one;(3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[(2-piperazin-1-ylphenyl)methyl]pyrrolidin-2-one has a molecular weight of 845.15 g/mol, XLogP of 6.19, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[(2-piperazin-1-ylphenyl)methyl]pyrrolidin-2-one;(3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[(2-piperazin-1-ylphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 161187086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).