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

C52H70N6O4 — CID 157276688

IUPAC(3R)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[(2-piperidin-1-ylphenyl)methyl]pyrrolidin-2-one;(3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[(2-piperidin-1-ylphenyl)methyl]pyrrolidin-2-one
SMILESCCC(O)(CC)c1ccc(N2CC[C@@H](Cc3ccccc3N3CCCCC3)C2=O)cn1.CCC(O)(CC)c1ccc(N2CC[C@H](Cc3ccccc3N3CCCCC3)C2=O)cn1
InChIInChI=1S/2C26H35N3O2/c2*1-3-26(31,4-2)24-13-12-22(19-27-24)29-17-14-21(25(29)30)18-20-10-6-7-11-23(20)28-15-8-5-9-16-28/h2*6-7,10-13,19,21,31H,3-5,8-9,14-18H2,1-2H3/t2*21-/m10/s1
InChIKeyAZENYBHRJMHRQY-FUAXNEBDSA-N
MW843.17 g/mol
LogP9.35
Rot. Bonds14

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

(3R)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[(2-piperidin-1-ylphenyl)methyl]pyrrolidin-2-one;(3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[(2-piperidin-1-ylphenyl)methyl]pyrrolidin-2-one (PubChem CID 157276688) has the molecular formula C52H70N6O4 and a molecular weight of 843.17 g/mol. Its IUPAC name is (3R)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[(2-piperidin-1-ylphenyl)methyl]pyrrolidin-2-one;(3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[(2-piperidin-1-ylphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[(2-piperidin-1-ylphenyl)methyl]pyrrolidin-2-one;(3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[(2-piperidin-1-ylphenyl)methyl]pyrrolidin-2-one
PubChem CID157276688
Molecular FormulaC52H70N6O4
Molecular Weight843.17 g/mol
Exact Mass842.55
IUPAC Name(3R)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[(2-piperidin-1-ylphenyl)methyl]pyrrolidin-2-one;(3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[(2-piperidin-1-ylphenyl)methyl]pyrrolidin-2-one
SMILESCCC(O)(CC)c1ccc(N2CC[C@@H](Cc3ccccc3N3CCCCC3)C2=O)cn1.CCC(O)(CC)c1ccc(N2CC[C@H](Cc3ccccc3N3CCCCC3)C2=O)cn1
InChIInChI=1S/2C26H35N3O2/c2*1-3-26(31,4-2)24-13-12-22(19-27-24)29-17-14-21(25(29)30)18-20-10-6-7-11-23(20)28-15-8-5-9-16-28/h2*6-7,10-13,19,21,31H,3-5,8-9,14-18H2,1-2H3/t2*21-/m10/s1
InChIKeyAZENYBHRJMHRQY-FUAXNEBDSA-N
XLogP9.35
TPSA113.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.17
LogP ≤ 59.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[(2-piperidin-1-ylphenyl)methyl]pyrrolidin-2-one;(3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[(2-piperidin-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-piperidin-1-ylphenyl)methyl]pyrrolidin-2-one;(3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[(2-piperidin-1-ylphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of (3R)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[(2-piperidin-1-ylphenyl)methyl]pyrrolidin-2-one;(3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[(2-piperidin-1-ylphenyl)methyl]pyrrolidin-2-one (CID 157276688) is (3R)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[(2-piperidin-1-ylphenyl)methyl]pyrrolidin-2-one;(3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[(2-piperidin-1-ylphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for (3R)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[(2-piperidin-1-ylphenyl)methyl]pyrrolidin-2-one;(3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[(2-piperidin-1-ylphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for (3R)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[(2-piperidin-1-ylphenyl)methyl]pyrrolidin-2-one;(3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[(2-piperidin-1-ylphenyl)methyl]pyrrolidin-2-one is CCC(O)(CC)c1ccc(N2CC[C@@H](Cc3ccccc3N3CCCCC3)C2=O)cn1.CCC(O)(CC)c1ccc(N2CC[C@H](Cc3ccccc3N3CCCCC3)C2=O)cn1.
What is the InChIKey of (3R)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[(2-piperidin-1-ylphenyl)methyl]pyrrolidin-2-one;(3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[(2-piperidin-1-ylphenyl)methyl]pyrrolidin-2-one?
The InChIKey is AZENYBHRJMHRQY-FUAXNEBDSA-N. The full InChI is InChI=1S/2C26H35N3O2/c2*1-3-26(31,4-2)24-13-12-22(19-27-24)29-17-14-21(25(29)30)18-20-10-6-7-11-23(20)28-15-8-5-9-16-28/h2*6-7,10-13,19,21,31H,3-5,8-9,14-18H2,1-2H3/t2*21-/m10/s1.
What are the key properties of (3R)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[(2-piperidin-1-ylphenyl)methyl]pyrrolidin-2-one;(3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[(2-piperidin-1-ylphenyl)methyl]pyrrolidin-2-one?
(3R)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[(2-piperidin-1-ylphenyl)methyl]pyrrolidin-2-one;(3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[(2-piperidin-1-ylphenyl)methyl]pyrrolidin-2-one has a molecular weight of 843.17 g/mol, XLogP of 9.35, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[(2-piperidin-1-ylphenyl)methyl]pyrrolidin-2-one;(3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[(2-piperidin-1-ylphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 157276688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).