4-[3-[4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-oxopiperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile

C29H27N5O3 — CID 118407177

IUPAC4-[3-[4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-oxopiperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile
SMILESCOc1c(N2CCN(c3ccc(C(C)(C)O)cn3)CC2=O)cnc2c(-c3ccc(C#N)cc3)cccc12
InChIInChI=1S/C29H27N5O3/c1-29(2,36)21-11-12-25(31-16-21)33-13-14-34(26(35)18-33)24-17-32-27-22(5-4-6-23(27)28(24)37-3)20-9-7-19(15-30)8-10-20/h4-12,16-17,36H,13-14,18H2,1-3H3
InChIKeyFIIKNHSPLYCWJP-UHFFFAOYSA-N
MW493.57 g/mol
LogP4.26
Rot. Bonds5

About 4-[3-[4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-oxopiperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile

4-[3-[4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-oxopiperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile (PubChem CID 118407177) has the molecular formula C29H27N5O3 and a molecular weight of 493.57 g/mol. Its IUPAC name is 4-[3-[4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-oxopiperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-oxopiperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile
PubChem CID118407177
Molecular FormulaC29H27N5O3
Molecular Weight493.57 g/mol
Exact Mass493.21
IUPAC Name4-[3-[4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-oxopiperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile
SMILESCOc1c(N2CCN(c3ccc(C(C)(C)O)cn3)CC2=O)cnc2c(-c3ccc(C#N)cc3)cccc12
InChIInChI=1S/C29H27N5O3/c1-29(2,36)21-11-12-25(31-16-21)33-13-14-34(26(35)18-33)24-17-32-27-22(5-4-6-23(27)28(24)37-3)20-9-7-19(15-30)8-10-20/h4-12,16-17,36H,13-14,18H2,1-3H3
InChIKeyFIIKNHSPLYCWJP-UHFFFAOYSA-N
XLogP4.26
TPSA102.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-oxopiperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile?
The IUPAC name of 4-[3-[4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-oxopiperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile (CID 118407177) is 4-[3-[4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-oxopiperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile.
What is the SMILES notation for 4-[3-[4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-oxopiperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile?
The canonical SMILES for 4-[3-[4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-oxopiperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile is COc1c(N2CCN(c3ccc(C(C)(C)O)cn3)CC2=O)cnc2c(-c3ccc(C#N)cc3)cccc12.
What is the InChIKey of 4-[3-[4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-oxopiperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile?
The InChIKey is FIIKNHSPLYCWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O3/c1-29(2,36)21-11-12-25(31-16-21)33-13-14-34(26(35)18-33)24-17-32-27-22(5-4-6-23(27)28(24)37-3)20-9-7-19(15-30)8-10-20/h4-12,16-17,36H,13-14,18H2,1-3H3.
What are the key properties of 4-[3-[4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-oxopiperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile?
4-[3-[4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-oxopiperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile has a molecular weight of 493.57 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-oxopiperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile is sourced from PubChem (CID 118407177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).