1-[4-(2-hydroxypropan-2-yl)phenyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]pyrrolidin-2-one

C24H32N4O2 — CID 11682953

IUPAC1-[4-(2-hydroxypropan-2-yl)phenyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]pyrrolidin-2-one
SMILESCN1CCN(c2ncccc2CC2CCN(c3ccc(C(C)(C)O)cc3)C2=O)CC1
InChIInChI=1S/C24H32N4O2/c1-24(2,30)20-6-8-21(9-7-20)28-12-10-19(23(28)29)17-18-5-4-11-25-22(18)27-15-13-26(3)14-16-27/h4-9,11,19,30H,10,12-17H2,1-3H3
InChIKeyWNCKLUCHMJATTC-UHFFFAOYSA-N
MW408.55 g/mol
LogP2.66
Rot. Bonds5

About 1-[4-(2-hydroxypropan-2-yl)phenyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]pyrrolidin-2-one

1-[4-(2-hydroxypropan-2-yl)phenyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]pyrrolidin-2-one (PubChem CID 11682953) has the molecular formula C24H32N4O2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 1-[4-(2-hydroxypropan-2-yl)phenyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-(2-hydroxypropan-2-yl)phenyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]pyrrolidin-2-one
PubChem CID11682953
Molecular FormulaC24H32N4O2
Molecular Weight408.55 g/mol
Exact Mass408.25
IUPAC Name1-[4-(2-hydroxypropan-2-yl)phenyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]pyrrolidin-2-one
SMILESCN1CCN(c2ncccc2CC2CCN(c3ccc(C(C)(C)O)cc3)C2=O)CC1
InChIInChI=1S/C24H32N4O2/c1-24(2,30)20-6-8-21(9-7-20)28-12-10-19(23(28)29)17-18-5-4-11-25-22(18)27-15-13-26(3)14-16-27/h4-9,11,19,30H,10,12-17H2,1-3H3
InChIKeyWNCKLUCHMJATTC-UHFFFAOYSA-N
XLogP2.66
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxypropan-2-yl)phenyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-(2-hydroxypropan-2-yl)phenyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]pyrrolidin-2-one (CID 11682953) is 1-[4-(2-hydroxypropan-2-yl)phenyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-(2-hydroxypropan-2-yl)phenyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-(2-hydroxypropan-2-yl)phenyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]pyrrolidin-2-one is CN1CCN(c2ncccc2CC2CCN(c3ccc(C(C)(C)O)cc3)C2=O)CC1.
What is the InChIKey of 1-[4-(2-hydroxypropan-2-yl)phenyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]pyrrolidin-2-one?
The InChIKey is WNCKLUCHMJATTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O2/c1-24(2,30)20-6-8-21(9-7-20)28-12-10-19(23(28)29)17-18-5-4-11-25-22(18)27-15-13-26(3)14-16-27/h4-9,11,19,30H,10,12-17H2,1-3H3.
What are the key properties of 1-[4-(2-hydroxypropan-2-yl)phenyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]pyrrolidin-2-one?
1-[4-(2-hydroxypropan-2-yl)phenyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]pyrrolidin-2-one has a molecular weight of 408.55 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxypropan-2-yl)phenyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 11682953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).