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

C25H34N4O2 — CID 11611550

IUPAC1-[4-(2-hydroxypropan-2-yl)phenyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperidin-2-one
SMILESCN1CCN(c2ncccc2CC2CCCN(c3ccc(C(C)(C)O)cc3)C2=O)CC1
InChIInChI=1S/C25H34N4O2/c1-25(2,31)21-8-10-22(11-9-21)29-13-5-7-20(24(29)30)18-19-6-4-12-26-23(19)28-16-14-27(3)15-17-28/h4,6,8-12,20,31H,5,7,13-18H2,1-3H3
InChIKeyBOBHQXZLUHEIMV-UHFFFAOYSA-N
MW422.57 g/mol
LogP3.05
Rot. Bonds5

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

1-[4-(2-hydroxypropan-2-yl)phenyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperidin-2-one (PubChem CID 11611550) has the molecular formula C25H34N4O2 and a molecular weight of 422.57 g/mol. Its IUPAC name is 1-[4-(2-hydroxypropan-2-yl)phenyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperidin-2-one.

Molecular Properties

Compound Name1-[4-(2-hydroxypropan-2-yl)phenyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperidin-2-one
PubChem CID11611550
Molecular FormulaC25H34N4O2
Molecular Weight422.57 g/mol
Exact Mass422.27
IUPAC Name1-[4-(2-hydroxypropan-2-yl)phenyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperidin-2-one
SMILESCN1CCN(c2ncccc2CC2CCCN(c3ccc(C(C)(C)O)cc3)C2=O)CC1
InChIInChI=1S/C25H34N4O2/c1-25(2,31)21-8-10-22(11-9-21)29-13-5-7-20(24(29)30)18-19-6-4-12-26-23(19)28-16-14-27(3)15-17-28/h4,6,8-12,20,31H,5,7,13-18H2,1-3H3
InChIKeyBOBHQXZLUHEIMV-UHFFFAOYSA-N
XLogP3.05
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 53.05
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]piperidin-2-one?
The IUPAC name of 1-[4-(2-hydroxypropan-2-yl)phenyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperidin-2-one (CID 11611550) is 1-[4-(2-hydroxypropan-2-yl)phenyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperidin-2-one.
What is the SMILES notation for 1-[4-(2-hydroxypropan-2-yl)phenyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperidin-2-one?
The canonical SMILES for 1-[4-(2-hydroxypropan-2-yl)phenyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperidin-2-one is CN1CCN(c2ncccc2CC2CCCN(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]piperidin-2-one?
The InChIKey is BOBHQXZLUHEIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O2/c1-25(2,31)21-8-10-22(11-9-21)29-13-5-7-20(24(29)30)18-19-6-4-12-26-23(19)28-16-14-27(3)15-17-28/h4,6,8-12,20,31H,5,7,13-18H2,1-3H3.
What are the key properties of 1-[4-(2-hydroxypropan-2-yl)phenyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperidin-2-one?
1-[4-(2-hydroxypropan-2-yl)phenyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperidin-2-one has a molecular weight of 422.57 g/mol, XLogP of 3.05, 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]piperidin-2-one is sourced from PubChem (CID 11611550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).