(3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[[2-(4-(111C)methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one

C26H36N4O2 — CID 59782576

IUPAC(3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[[2-(4-(111C)methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one
SMILESCCC(O)(CC)c1ccc(N2CC[C@H](Cc3ccccc3N3CCN([11CH3])CC3)C2=O)cn1
InChIInChI=1S/C26H36N4O2/c1-4-26(32,5-2)24-11-10-22(19-27-24)30-13-12-21(25(30)31)18-20-8-6-7-9-23(20)29-16-14-28(3)15-17-29/h6-11,19,21,32H,4-5,12-18H2,1-3H3/t21-/m1/s1/i3-1
InChIKeyKNKVRVLSJVIXQO-FWHXAQPWSA-N
MW435.60 g/mol
LogP3.44
Rot. Bonds7

About (3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[[2-(4-(111C)methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one

(3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[[2-(4-(111C)methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one (PubChem CID 59782576) has the molecular formula C26H36N4O2 and a molecular weight of 435.60 g/mol. Its IUPAC name is (3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[[2-(4-(111C)methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[[2-(4-(111C)methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one
PubChem CID59782576
Molecular FormulaC26H36N4O2
Molecular Weight435.60 g/mol
Exact Mass435.30
IUPAC Name(3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[[2-(4-(111C)methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one
SMILESCCC(O)(CC)c1ccc(N2CC[C@H](Cc3ccccc3N3CCN([11CH3])CC3)C2=O)cn1
InChIInChI=1S/C26H36N4O2/c1-4-26(32,5-2)24-11-10-22(19-27-24)30-13-12-21(25(30)31)18-20-8-6-7-9-23(20)29-16-14-28(3)15-17-29/h6-11,19,21,32H,4-5,12-18H2,1-3H3/t21-/m1/s1/i3-1
InChIKeyKNKVRVLSJVIXQO-FWHXAQPWSA-N
XLogP3.44
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.60
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[[2-(4-(111C)methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of (3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[[2-(4-(111C)methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one (CID 59782576) is (3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[[2-(4-(111C)methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for (3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[[2-(4-(111C)methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for (3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[[2-(4-(111C)methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one is CCC(O)(CC)c1ccc(N2CC[C@H](Cc3ccccc3N3CCN([11CH3])CC3)C2=O)cn1.
What is the InChIKey of (3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[[2-(4-(111C)methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one?
The InChIKey is KNKVRVLSJVIXQO-FWHXAQPWSA-N. The full InChI is InChI=1S/C26H36N4O2/c1-4-26(32,5-2)24-11-10-22(19-27-24)30-13-12-21(25(30)31)18-20-8-6-7-9-23(20)29-16-14-28(3)15-17-29/h6-11,19,21,32H,4-5,12-18H2,1-3H3/t21-/m1/s1/i3-1.
What are the key properties of (3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[[2-(4-(111C)methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one?
(3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[[2-(4-(111C)methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one has a molecular weight of 435.60 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[[2-(4-(111C)methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 59782576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).