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

C29H27N5O3 — CID 118407231

IUPAC4-[3-[4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxopiperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile
SMILESCOc1c(N2CCN(c3ccc(C(C)(C)O)cn3)C(=O)C2)cnc2c(-c3ccc(C#N)cc3)cccc12
InChIInChI=1S/C29H27N5O3/c1-29(2,36)21-11-12-25(31-16-21)34-14-13-33(18-26(34)35)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
InChIKeyLXUKPLUVOLKXTA-UHFFFAOYSA-N
MW493.57 g/mol
LogP4.26
Rot. Bonds5

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

4-[3-[4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxopiperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile (PubChem CID 118407231) 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]-3-oxopiperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxopiperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile
PubChem CID118407231
Molecular FormulaC29H27N5O3
Molecular Weight493.57 g/mol
Exact Mass493.21
IUPAC Name4-[3-[4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxopiperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile
SMILESCOc1c(N2CCN(c3ccc(C(C)(C)O)cn3)C(=O)C2)cnc2c(-c3ccc(C#N)cc3)cccc12
InChIInChI=1S/C29H27N5O3/c1-29(2,36)21-11-12-25(31-16-21)34-14-13-33(18-26(34)35)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
InChIKeyLXUKPLUVOLKXTA-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

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

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Related Compounds

4-[3-[4-(5-tert-butyl-2-pyridinyl)-3-oxopiperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile
CID 118407498
1-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-4-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]piperazin-2-one
CID 140791788
4-[4-cyclopropyl-3-[4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-oxopiperazin-1-yl]quinolin-8-yl]benzonitrile
CID 118407233
4-[4-cyclopropyl-3-[4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]piperazin-1-yl]quinolin-8-yl]benzonitrile
CID 118407418
4-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile
CID 118407227
4-[3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile
CID 118407401
4-[4-methoxy-3-[4-(2-pyridin-4-ylacetyl)piperazin-1-yl]quinolin-8-yl]benzonitrile
CID 118407226
4-[3-[4-[2-(2-hydroxypropan-2-yl)-6-methylmorpholin-4-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile
CID 126518389
4-[3-[6-[(3R)-4-(2-aminopropanoyl)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile
CID 126518125
4-[3-[6-[(3R,5S)-4-(2-aminopropanoyl)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile
CID 126518129
4-[3-[6-[3,5-dimethyl-4-(2-oxobutanoyl)piperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile
CID 144929684
N-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]-6-(2,6-dimethylmorpholin-4-yl)pyridine-3-carboxamide
CID 126509856

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxopiperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile?
The IUPAC name of 4-[3-[4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxopiperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile (CID 118407231) is 4-[3-[4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxopiperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile.
What is the SMILES notation for 4-[3-[4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxopiperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile?
The canonical SMILES for 4-[3-[4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxopiperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile is COc1c(N2CCN(c3ccc(C(C)(C)O)cn3)C(=O)C2)cnc2c(-c3ccc(C#N)cc3)cccc12.
What is the InChIKey of 4-[3-[4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxopiperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile?
The InChIKey is LXUKPLUVOLKXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O3/c1-29(2,36)21-11-12-25(31-16-21)34-14-13-33(18-26(34)35)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]-3-oxopiperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile?
4-[3-[4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-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]-3-oxopiperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile is sourced from PubChem (CID 118407231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).