tert-butyl 4-[7-bromo-8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate;diethoxymethoxyethane

C33H48BrClFN5O6 — CID 175821948

IUPACtert-butyl 4-[7-bromo-8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate;diethoxymethoxyethane
SMILESCCOC(OCC)OCC.CN1CCC[C@H]1COc1nc2c(F)c(Br)c(Cl)cc2c2c1ncn2C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C26H32BrClFN5O3.C7H16O3/c1-26(2,3)37-25(35)33-10-7-15(8-11-33)34-14-30-22-23(34)17-12-18(28)19(27)20(29)21(17)31-24(22)36-13-16-6-5-9-32(16)4;1-4-8-7(9-5-2)10-6-3/h12,14-16H,5-11,13H2,1-4H3;7H,4-6H2,1-3H3/t16-;/m0./s1
InChIKeyGHJMHHXHRHINMJ-NTISSMGPSA-N
MW745.13 g/mol
LogP7.56
Rot. Bonds10

About tert-butyl 4-[7-bromo-8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate;diethoxymethoxyethane

tert-butyl 4-[7-bromo-8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate;diethoxymethoxyethane (PubChem CID 175821948) has the molecular formula C33H48BrClFN5O6 and a molecular weight of 745.13 g/mol. Its IUPAC name is tert-butyl 4-[7-bromo-8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate;diethoxymethoxyethane.

Molecular Properties

Compound Nametert-butyl 4-[7-bromo-8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate;diethoxymethoxyethane
PubChem CID175821948
Molecular FormulaC33H48BrClFN5O6
Molecular Weight745.13 g/mol
Exact Mass743.25
IUPAC Nametert-butyl 4-[7-bromo-8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate;diethoxymethoxyethane
SMILESCCOC(OCC)OCC.CN1CCC[C@H]1COc1nc2c(F)c(Br)c(Cl)cc2c2c1ncn2C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C26H32BrClFN5O3.C7H16O3/c1-26(2,3)37-25(35)33-10-7-15(8-11-33)34-14-30-22-23(34)17-12-18(28)19(27)20(29)21(17)31-24(22)36-13-16-6-5-9-32(16)4;1-4-8-7(9-5-2)10-6-3/h12,14-16H,5-11,13H2,1-4H3;7H,4-6H2,1-3H3/t16-;/m0./s1
InChIKeyGHJMHHXHRHINMJ-NTISSMGPSA-N
XLogP7.56
TPSA100.41 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.13
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl 4-[7-bromo-8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate;diethoxymethoxyethane 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

1-[3-[8-chloro-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(1-methylpyrrolidin-2-yl)methoxy]imidazo[4,5-c]quinolin-1-yl]-4-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 162462998
tert-butyl (2S,4S)-4-[[7-bromo-6-chloro-8-fluoro-3-formyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidine-1-carboxylate
CID 156892381
7-[7-bromo-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid
CID 146597978
tert-butyl (2S,4S)-4-[8-chloro-7-(3-chloro-2-methylphenyl)-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylate
CID 158637859
tert-butyl 4-[6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate
CID 167140000
tert-butyl 4-[7-bromo-6-chloro-2-[3-[(dimethylamino)methyl]azetidin-1-yl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate
CID 166921914
[4-[7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]-methylborinic acid
CID 171753969
tert-butyl 7-bromo-6-fluoro-8-iodo-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[2,3-dihydropyrrolo[2,3-c]quinoline-1,3'-piperidine]-1'-carboxylate
CID 166667147
7-bromo-6-chloro-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-amine
CID 171102331
tert-butyl (2S,4S)-4-(7-bromo-8-chloro-6-fluoro-4-methylsulfanylpyrrolo[3,2-c]quinolin-1-yl)-2-(cyanomethyl)piperidine-1-carboxylate
CID 168734489
1-O-tert-butyl 3-O-methyl 3-[7-bromo-8-fluoro-6-iodo-2-[(1-methylpyrrolidin-2-yl)methoxy]-3-nitroquinolin-4-yl]piperidine-1,3-dicarboxylate
CID 166665024
1-[4-[8-chloro-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 158136870

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-bromo-8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate;diethoxymethoxyethane?
The IUPAC name of tert-butyl 4-[7-bromo-8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate;diethoxymethoxyethane (CID 175821948) is tert-butyl 4-[7-bromo-8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate;diethoxymethoxyethane.
What is the SMILES notation for tert-butyl 4-[7-bromo-8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate;diethoxymethoxyethane?
The canonical SMILES for tert-butyl 4-[7-bromo-8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate;diethoxymethoxyethane is CCOC(OCC)OCC.CN1CCC[C@H]1COc1nc2c(F)c(Br)c(Cl)cc2c2c1ncn2C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[7-bromo-8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate;diethoxymethoxyethane?
The InChIKey is GHJMHHXHRHINMJ-NTISSMGPSA-N. The full InChI is InChI=1S/C26H32BrClFN5O3.C7H16O3/c1-26(2,3)37-25(35)33-10-7-15(8-11-33)34-14-30-22-23(34)17-12-18(28)19(27)20(29)21(17)31-24(22)36-13-16-6-5-9-32(16)4;1-4-8-7(9-5-2)10-6-3/h12,14-16H,5-11,13H2,1-4H3;7H,4-6H2,1-3H3/t16-;/m0./s1.
What are the key properties of tert-butyl 4-[7-bromo-8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate;diethoxymethoxyethane?
tert-butyl 4-[7-bromo-8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate;diethoxymethoxyethane has a molecular weight of 745.13 g/mol, XLogP of 7.56, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-bromo-8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate;diethoxymethoxyethane is sourced from PubChem (CID 175821948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).