2-[4-[4-(1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-e]thiazin-6-yl)-7-methoxyquinolin-2-yl]phenoxy]-N-methylethanamine

C25H30N4O4S — CID 177173813

IUPAC2-[4-[4-(1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-e]thiazin-6-yl)-7-methoxyquinolin-2-yl]phenoxy]-N-methylethanamine
SMILESCNCCOc1ccc(-c2cc(N3CC4CCNS(=O)(=O)C4C3)c3ccc(OC)cc3n2)cc1
InChIInChI=1S/C25H30N4O4S/c1-26-11-12-33-19-5-3-17(4-6-19)22-14-24(21-8-7-20(32-2)13-23(21)28-22)29-15-18-9-10-27-34(30,31)25(18)16-29/h3-8,13-14,18,25-27H,9-12,15-16H2,1-2H3
InChIKeyYUVHGTXHDUNHIV-UHFFFAOYSA-N
MW482.61 g/mol
LogP2.64
Rot. Bonds7

About 2-[4-[4-(1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-e]thiazin-6-yl)-7-methoxyquinolin-2-yl]phenoxy]-N-methylethanamine

2-[4-[4-(1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-e]thiazin-6-yl)-7-methoxyquinolin-2-yl]phenoxy]-N-methylethanamine (PubChem CID 177173813) has the molecular formula C25H30N4O4S and a molecular weight of 482.61 g/mol. Its IUPAC name is 2-[4-[4-(1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-e]thiazin-6-yl)-7-methoxyquinolin-2-yl]phenoxy]-N-methylethanamine.

Molecular Properties

Compound Name2-[4-[4-(1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-e]thiazin-6-yl)-7-methoxyquinolin-2-yl]phenoxy]-N-methylethanamine
PubChem CID177173813
Molecular FormulaC25H30N4O4S
Molecular Weight482.61 g/mol
Exact Mass482.20
IUPAC Name2-[4-[4-(1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-e]thiazin-6-yl)-7-methoxyquinolin-2-yl]phenoxy]-N-methylethanamine
SMILESCNCCOc1ccc(-c2cc(N3CC4CCNS(=O)(=O)C4C3)c3ccc(OC)cc3n2)cc1
InChIInChI=1S/C25H30N4O4S/c1-26-11-12-33-19-5-3-17(4-6-19)22-14-24(21-8-7-20(32-2)13-23(21)28-22)29-15-18-9-10-27-34(30,31)25(18)16-29/h3-8,13-14,18,25-27H,9-12,15-16H2,1-2H3
InChIKeyYUVHGTXHDUNHIV-UHFFFAOYSA-N
XLogP2.64
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-[4-(1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-e]thiazin-6-yl)-7-methoxyquinolin-2-yl]phenoxy]-N-methylethanamine 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

2-[7-methoxy-2-[4-[3-(methylamino)propoxy]phenyl]quinolin-4-yl]-3,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-4-one
CID 177173741
2-[1-[7-methoxy-2-[4-[2-(methylamino)ethoxy]phenyl]quinolin-4-yl]pyrrolidin-3-yl]ethanamine
CID 177173642
(3S)-N-ethyl-1-[7-methoxy-2-[4-[2-(methylamino)ethoxy]phenyl]quinolin-4-yl]pyrrolidine-3-carboxamide
CID 177173980
[1-[7-methoxy-2-[4-[2-(methylamino)ethoxy]phenyl]quinolin-4-yl]pyrrolidin-3-yl] N-methylcarbamate
CID 177173899
N-cyclopropyl-1-[7-methoxy-2-[4-[2-(methylamino)ethoxy]phenyl]quinolin-4-yl]pyrrolidine-3-carboxamide
CID 177174261
2-[7-methoxy-2-[4-(2-pyrazol-1-ylethoxy)phenyl]quinolin-4-yl]-3,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-4-one
CID 177173216
2-[4-[4-(2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl)-6-fluoro-7-methoxyquinolin-2-yl]phenoxy]-N-methylethanamine
CID 177173172
2-[4-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-6-fluoro-7-methoxyquinolin-2-yl]phenoxy]-N-methylethanamine;ethane;molecular hydrogen
CID 177173416
1-[7-methoxy-2-[4-[2-(methylamino)propoxy]phenyl]quinolin-4-yl]-N-methylpyrrolidine-3-carboxamide
CID 177173211
2-[4-[4-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-7-(dimethylamino)quinolin-2-yl]phenoxy]ethyl N-methylcarbamate
CID 177173621
1-[[4-[4-(6-azaspiro[3.4]octan-6-yl)-7-methoxyquinolin-2-yl]phenoxy]methyl]-N-methylcyclopropan-1-amine;molecular hydrogen
CID 177173257
7-methoxy-2-phenyl-4-piperazin-1-ylquinoline
CID 121237208

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-e]thiazin-6-yl)-7-methoxyquinolin-2-yl]phenoxy]-N-methylethanamine?
The IUPAC name of 2-[4-[4-(1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-e]thiazin-6-yl)-7-methoxyquinolin-2-yl]phenoxy]-N-methylethanamine (CID 177173813) is 2-[4-[4-(1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-e]thiazin-6-yl)-7-methoxyquinolin-2-yl]phenoxy]-N-methylethanamine.
What is the SMILES notation for 2-[4-[4-(1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-e]thiazin-6-yl)-7-methoxyquinolin-2-yl]phenoxy]-N-methylethanamine?
The canonical SMILES for 2-[4-[4-(1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-e]thiazin-6-yl)-7-methoxyquinolin-2-yl]phenoxy]-N-methylethanamine is CNCCOc1ccc(-c2cc(N3CC4CCNS(=O)(=O)C4C3)c3ccc(OC)cc3n2)cc1.
What is the InChIKey of 2-[4-[4-(1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-e]thiazin-6-yl)-7-methoxyquinolin-2-yl]phenoxy]-N-methylethanamine?
The InChIKey is YUVHGTXHDUNHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4S/c1-26-11-12-33-19-5-3-17(4-6-19)22-14-24(21-8-7-20(32-2)13-23(21)28-22)29-15-18-9-10-27-34(30,31)25(18)16-29/h3-8,13-14,18,25-27H,9-12,15-16H2,1-2H3.
What are the key properties of 2-[4-[4-(1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-e]thiazin-6-yl)-7-methoxyquinolin-2-yl]phenoxy]-N-methylethanamine?
2-[4-[4-(1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-e]thiazin-6-yl)-7-methoxyquinolin-2-yl]phenoxy]-N-methylethanamine has a molecular weight of 482.61 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-e]thiazin-6-yl)-7-methoxyquinolin-2-yl]phenoxy]-N-methylethanamine is sourced from PubChem (CID 177173813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).