1-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-4-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]piperazin-2-one

C29H27N5O3 — CID 140791788

IUPAC1-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-4-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]piperazin-2-one
SMILES[C-]#[N+]c1ccc(-c2cccc3c(OC)c(N4CCN(c5ccc(C(C)(C)O)cn5)C(=O)C4)cnc23)cc1
InChIInChI=1S/C29H27N5O3/c1-29(2,36)20-10-13-25(31-16-20)34-15-14-33(18-26(34)35)24-17-32-27-22(6-5-7-23(27)28(24)37-4)19-8-11-21(30-3)12-9-19/h5-13,16-17,36H,14-15,18H2,1-2,4H3
InChIKeyJJRJKPCPYZNFDY-UHFFFAOYSA-N
MW493.57 g/mol
LogP4.94
Rot. Bonds5

About 1-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-4-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]piperazin-2-one

1-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-4-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]piperazin-2-one (PubChem CID 140791788) has the molecular formula C29H27N5O3 and a molecular weight of 493.57 g/mol. Its IUPAC name is 1-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-4-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]piperazin-2-one.

Molecular Properties

Compound Name1-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-4-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]piperazin-2-one
PubChem CID140791788
Molecular FormulaC29H27N5O3
Molecular Weight493.57 g/mol
Exact Mass493.21
IUPAC Name1-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-4-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]piperazin-2-one
SMILES[C-]#[N+]c1ccc(-c2cccc3c(OC)c(N4CCN(c5ccc(C(C)(C)O)cn5)C(=O)C4)cnc23)cc1
InChIInChI=1S/C29H27N5O3/c1-29(2,36)20-10-13-25(31-16-20)34-15-14-33(18-26(34)35)24-17-32-27-22(6-5-7-23(27)28(24)37-4)19-8-11-21(30-3)12-9-19/h5-13,16-17,36H,14-15,18H2,1-2,4H3
InChIKeyJJRJKPCPYZNFDY-UHFFFAOYSA-N
XLogP4.94
TPSA83.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 1-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-4-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]piperazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-4-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]piperazin-2-one?
The IUPAC name of 1-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-4-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]piperazin-2-one (CID 140791788) is 1-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-4-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]piperazin-2-one.
What is the SMILES notation for 1-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-4-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]piperazin-2-one?
The canonical SMILES for 1-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-4-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]piperazin-2-one is [C-]#[N+]c1ccc(-c2cccc3c(OC)c(N4CCN(c5ccc(C(C)(C)O)cn5)C(=O)C4)cnc23)cc1.
What is the InChIKey of 1-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-4-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]piperazin-2-one?
The InChIKey is JJRJKPCPYZNFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O3/c1-29(2,36)20-10-13-25(31-16-20)34-15-14-33(18-26(34)35)24-17-32-27-22(6-5-7-23(27)28(24)37-4)19-8-11-21(30-3)12-9-19/h5-13,16-17,36H,14-15,18H2,1-2,4H3.
What are the key properties of 1-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-4-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]piperazin-2-one?
1-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-4-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]piperazin-2-one has a molecular weight of 493.57 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-4-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]piperazin-2-one is sourced from PubChem (CID 140791788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).