3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-8-(4-isocyanophenyl)-4-methoxyquinoline

C28H27N5O — CID 140791806

IUPAC3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-8-(4-isocyanophenyl)-4-methoxyquinoline
SMILES[C-]#[N+]c1ccc(-c2cccc3c(OC)c(N4CCN(c5cc(C)nc(C)c5)CC4)cnc23)cc1
InChIInChI=1S/C28H27N5O/c1-19-16-23(17-20(2)31-19)32-12-14-33(15-13-32)26-18-30-27-24(6-5-7-25(27)28(26)34-4)21-8-10-22(29-3)11-9-21/h5-11,16-18H,12-15H2,1-2,4H3
InChIKeyUKRWCPBKXSNZBY-UHFFFAOYSA-N
MW449.56 g/mol
LogP5.80
Rot. Bonds4

About 3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-8-(4-isocyanophenyl)-4-methoxyquinoline

3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-8-(4-isocyanophenyl)-4-methoxyquinoline (PubChem CID 140791806) has the molecular formula C28H27N5O and a molecular weight of 449.56 g/mol. Its IUPAC name is 3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-8-(4-isocyanophenyl)-4-methoxyquinoline.

Molecular Properties

Compound Name3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-8-(4-isocyanophenyl)-4-methoxyquinoline
PubChem CID140791806
Molecular FormulaC28H27N5O
Molecular Weight449.56 g/mol
Exact Mass449.22
IUPAC Name3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-8-(4-isocyanophenyl)-4-methoxyquinoline
SMILES[C-]#[N+]c1ccc(-c2cccc3c(OC)c(N4CCN(c5cc(C)nc(C)c5)CC4)cnc23)cc1
InChIInChI=1S/C28H27N5O/c1-19-16-23(17-20(2)31-19)32-12-14-33(15-13-32)26-18-30-27-24(6-5-7-25(27)28(26)34-4)21-8-10-22(29-3)11-9-21/h5-11,16-18H,12-15H2,1-2,4H3
InChIKeyUKRWCPBKXSNZBY-UHFFFAOYSA-N
XLogP5.80
TPSA45.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.56
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-8-(4-isocyanophenyl)-4-methoxyquinoline with MolForge

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

Launch Full Analysis

Related Compounds

SB 714786
CID 10287730
2-Methyl-5-(2-{4-[3-pyridin-4-ylbenzyl]piperidin-1-yl}ethoxy)quinoline
CID 10288132
8-{4-[4-(6-Methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl}-4-methylquinoline
CID 12004200
8-{4-[4-(6-Methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl}-2,4-dimethylquinoline
CID 12004201
2-Methyl-5-[2-[4-(quinolin-5-ylmethyl)piperazin-1-yl]ethoxy]quinoline
CID 10173169
2-Methyl-5-[2-[4-[(3-pyridin-3-ylphenyl)methyl]piperidin-1-yl]ethoxy]quinoline
CID 10310285
7-Methoxy-1-o-tolyl-1,2,3,4-tetrahydro-benzo[h][1,6]naphthyridine
CID 44366324
5-Phenylpyridin-2-yl 4-(2-methylquinolin-4-yl)piperazine-1-carboxylate
CID 53364507
N-[2-methoxy-5-(4-pyridin-4-ylquinolin-6-yl)-3-pyridinyl]cyclopropanesulfonamide
CID 59367474
N-[2-methoxy-5-(4-pyridin-4-ylquinolin-6-yl)-3-pyridinyl]methanesulfonamide
CID 59859961
2,4-difluoro-N-[2-methoxy-5-(4-morpholin-4-ylquinolin-6-yl)-3-pyridinyl]benzenesulfonamide
CID 74539683
4-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)quinoline
CID 117988898

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-8-(4-isocyanophenyl)-4-methoxyquinoline?
The IUPAC name of 3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-8-(4-isocyanophenyl)-4-methoxyquinoline (CID 140791806) is 3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-8-(4-isocyanophenyl)-4-methoxyquinoline.
What is the SMILES notation for 3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-8-(4-isocyanophenyl)-4-methoxyquinoline?
The canonical SMILES for 3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-8-(4-isocyanophenyl)-4-methoxyquinoline is [C-]#[N+]c1ccc(-c2cccc3c(OC)c(N4CCN(c5cc(C)nc(C)c5)CC4)cnc23)cc1.
What is the InChIKey of 3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-8-(4-isocyanophenyl)-4-methoxyquinoline?
The InChIKey is UKRWCPBKXSNZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O/c1-19-16-23(17-20(2)31-19)32-12-14-33(15-13-32)26-18-30-27-24(6-5-7-25(27)28(26)34-4)21-8-10-22(29-3)11-9-21/h5-11,16-18H,12-15H2,1-2,4H3.
What are the key properties of 3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-8-(4-isocyanophenyl)-4-methoxyquinoline?
3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-8-(4-isocyanophenyl)-4-methoxyquinoline has a molecular weight of 449.56 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-8-(4-isocyanophenyl)-4-methoxyquinoline is sourced from PubChem (CID 140791806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).