(2R,6S)-4-[1-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]piperidin-4-yl]-2,6-dimethylmorpholine

C28H32N4O2 — CID 140791776

IUPAC(2R,6S)-4-[1-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]piperidin-4-yl]-2,6-dimethylmorpholine
SMILES[C-]#[N+]c1ccc(-c2cccc3c(OC)c(N4CCC(N5C[C@@H](C)O[C@@H](C)C5)CC4)cnc23)cc1
InChIInChI=1S/C28H32N4O2/c1-19-17-32(18-20(2)34-19)23-12-14-31(15-13-23)26-16-30-27-24(6-5-7-25(27)28(26)33-4)21-8-10-22(29-3)11-9-21/h5-11,16,19-20,23H,12-15,17-18H2,1-2,4H3/t19-,20+
InChIKeyUCSKWWBVQVUHRG-BGYRXZFFSA-N
MW456.59 g/mol
LogP5.54
Rot. Bonds4

About (2R,6S)-4-[1-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]piperidin-4-yl]-2,6-dimethylmorpholine

(2R,6S)-4-[1-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]piperidin-4-yl]-2,6-dimethylmorpholine (PubChem CID 140791776) has the molecular formula C28H32N4O2 and a molecular weight of 456.59 g/mol. Its IUPAC name is (2R,6S)-4-[1-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]piperidin-4-yl]-2,6-dimethylmorpholine.

Molecular Properties

Compound Name(2R,6S)-4-[1-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]piperidin-4-yl]-2,6-dimethylmorpholine
PubChem CID140791776
Molecular FormulaC28H32N4O2
Molecular Weight456.59 g/mol
Exact Mass456.25
IUPAC Name(2R,6S)-4-[1-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]piperidin-4-yl]-2,6-dimethylmorpholine
SMILES[C-]#[N+]c1ccc(-c2cccc3c(OC)c(N4CCC(N5C[C@@H](C)O[C@@H](C)C5)CC4)cnc23)cc1
InChIInChI=1S/C28H32N4O2/c1-19-17-32(18-20(2)34-19)23-12-14-31(15-13-23)26-16-30-27-24(6-5-7-25(27)28(26)33-4)21-8-10-22(29-3)11-9-21/h5-11,16,19-20,23H,12-15,17-18H2,1-2,4H3/t19-,20+
InChIKeyUCSKWWBVQVUHRG-BGYRXZFFSA-N
XLogP5.54
TPSA42.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,6S)-4-[1-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]piperidin-4-yl]-2,6-dimethylmorpholine 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 (2R,6S)-4-[1-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]piperidin-4-yl]-2,6-dimethylmorpholine?
The IUPAC name of (2R,6S)-4-[1-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]piperidin-4-yl]-2,6-dimethylmorpholine (CID 140791776) is (2R,6S)-4-[1-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]piperidin-4-yl]-2,6-dimethylmorpholine.
What is the SMILES notation for (2R,6S)-4-[1-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]piperidin-4-yl]-2,6-dimethylmorpholine?
The canonical SMILES for (2R,6S)-4-[1-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]piperidin-4-yl]-2,6-dimethylmorpholine is [C-]#[N+]c1ccc(-c2cccc3c(OC)c(N4CCC(N5C[C@@H](C)O[C@@H](C)C5)CC4)cnc23)cc1.
What is the InChIKey of (2R,6S)-4-[1-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]piperidin-4-yl]-2,6-dimethylmorpholine?
The InChIKey is UCSKWWBVQVUHRG-BGYRXZFFSA-N. The full InChI is InChI=1S/C28H32N4O2/c1-19-17-32(18-20(2)34-19)23-12-14-31(15-13-23)26-16-30-27-24(6-5-7-25(27)28(26)33-4)21-8-10-22(29-3)11-9-21/h5-11,16,19-20,23H,12-15,17-18H2,1-2,4H3/t19-,20+.
What are the key properties of (2R,6S)-4-[1-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]piperidin-4-yl]-2,6-dimethylmorpholine?
(2R,6S)-4-[1-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]piperidin-4-yl]-2,6-dimethylmorpholine has a molecular weight of 456.59 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-4-[1-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]piperidin-4-yl]-2,6-dimethylmorpholine is sourced from PubChem (CID 140791776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).