(3R)-1-[6-[(2S)-2,3-dihydroxypentan-3-yl]-3-pyridinyl]-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one

C26H36N4O3 — CID 71090874

IUPAC(3R)-1-[6-[(2S)-2,3-dihydroxypentan-3-yl]-3-pyridinyl]-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one
SMILESCCC(O)(c1ccc(N2CC[C@@H](Cc3ccccc3N3CCN(C)CC3)C2=O)cn1)[C@H](C)O
InChIInChI=1S/C26H36N4O3/c1-4-26(33,19(2)31)24-10-9-22(18-27-24)30-12-11-21(25(30)32)17-20-7-5-6-8-23(20)29-15-13-28(3)14-16-29/h5-10,18-19,21,31,33H,4,11-17H2,1-3H3/t19-,21-,26?/m0/s1
InChIKeyDBJVUOWVSOENGD-GOADRSPRSA-N
MW452.60 g/mol
LogP2.41
Rot. Bonds7

About (3R)-1-[6-[(2S)-2,3-dihydroxypentan-3-yl]-3-pyridinyl]-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one

(3R)-1-[6-[(2S)-2,3-dihydroxypentan-3-yl]-3-pyridinyl]-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one (PubChem CID 71090874) has the molecular formula C26H36N4O3 and a molecular weight of 452.60 g/mol. Its IUPAC name is (3R)-1-[6-[(2S)-2,3-dihydroxypentan-3-yl]-3-pyridinyl]-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-1-[6-[(2S)-2,3-dihydroxypentan-3-yl]-3-pyridinyl]-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one
PubChem CID71090874
Molecular FormulaC26H36N4O3
Molecular Weight452.60 g/mol
Exact Mass452.28
IUPAC Name(3R)-1-[6-[(2S)-2,3-dihydroxypentan-3-yl]-3-pyridinyl]-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one
SMILESCCC(O)(c1ccc(N2CC[C@@H](Cc3ccccc3N3CCN(C)CC3)C2=O)cn1)[C@H](C)O
InChIInChI=1S/C26H36N4O3/c1-4-26(33,19(2)31)24-10-9-22(18-27-24)30-12-11-21(25(30)32)17-20-7-5-6-8-23(20)29-15-13-28(3)14-16-29/h5-10,18-19,21,31,33H,4,11-17H2,1-3H3/t19-,21-,26?/m0/s1
InChIKeyDBJVUOWVSOENGD-GOADRSPRSA-N
XLogP2.41
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[6-[(2S)-2,3-dihydroxypentan-3-yl]-3-pyridinyl]-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of (3R)-1-[6-[(2S)-2,3-dihydroxypentan-3-yl]-3-pyridinyl]-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one (CID 71090874) is (3R)-1-[6-[(2S)-2,3-dihydroxypentan-3-yl]-3-pyridinyl]-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for (3R)-1-[6-[(2S)-2,3-dihydroxypentan-3-yl]-3-pyridinyl]-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for (3R)-1-[6-[(2S)-2,3-dihydroxypentan-3-yl]-3-pyridinyl]-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one is CCC(O)(c1ccc(N2CC[C@@H](Cc3ccccc3N3CCN(C)CC3)C2=O)cn1)[C@H](C)O.
What is the InChIKey of (3R)-1-[6-[(2S)-2,3-dihydroxypentan-3-yl]-3-pyridinyl]-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one?
The InChIKey is DBJVUOWVSOENGD-GOADRSPRSA-N. The full InChI is InChI=1S/C26H36N4O3/c1-4-26(33,19(2)31)24-10-9-22(18-27-24)30-12-11-21(25(30)32)17-20-7-5-6-8-23(20)29-15-13-28(3)14-16-29/h5-10,18-19,21,31,33H,4,11-17H2,1-3H3/t19-,21-,26?/m0/s1.
What are the key properties of (3R)-1-[6-[(2S)-2,3-dihydroxypentan-3-yl]-3-pyridinyl]-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one?
(3R)-1-[6-[(2S)-2,3-dihydroxypentan-3-yl]-3-pyridinyl]-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one has a molecular weight of 452.60 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[6-[(2S)-2,3-dihydroxypentan-3-yl]-3-pyridinyl]-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 71090874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).