16-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]hexadecanamide

C46H59BrN6O6S — CID 174175474

IUPAC16-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]hexadecanamide
SMILESCOc1cc2c(NC(C)c3cccc(Br)c3)nc(C)nc2cc1OCCCCCCCCCCCCCCCC(=O)NCc1scc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C46H59BrN6O6S/c1-30(32-18-17-19-33(47)24-32)49-44-34-25-39(58-3)40(26-37(34)50-31(2)51-44)59-23-16-14-12-10-8-6-4-5-7-9-11-13-15-20-42(54)48-27-41-35-28-53(46(57)36(35)29-60-41)38-21-22-43(55)52-45(38)56/h17-19,24-26,29-30,38H,4-16,20-23,27-28H2,1-3H3,(H,48,54)(H,49,50,51)(H,52,55,56)
InChIKeyFJRPEZJQBATRLR-UHFFFAOYSA-N
MW903.98 g/mol
LogP9.86
Rot. Bonds24

About 16-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]hexadecanamide

16-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]hexadecanamide (PubChem CID 174175474) has the molecular formula C46H59BrN6O6S and a molecular weight of 903.98 g/mol. Its IUPAC name is 16-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]hexadecanamide.

Molecular Properties

Compound Name16-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]hexadecanamide
PubChem CID174175474
Molecular FormulaC46H59BrN6O6S
Molecular Weight903.98 g/mol
Exact Mass902.34
IUPAC Name16-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]hexadecanamide
SMILESCOc1cc2c(NC(C)c3cccc(Br)c3)nc(C)nc2cc1OCCCCCCCCCCCCCCCC(=O)NCc1scc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C46H59BrN6O6S/c1-30(32-18-17-19-33(47)24-32)49-44-34-25-39(58-3)40(26-37(34)50-31(2)51-44)59-23-16-14-12-10-8-6-4-5-7-9-11-13-15-20-42(54)48-27-41-35-28-53(46(57)36(35)29-60-41)38-21-22-43(55)52-45(38)56/h17-19,24-26,29-30,38H,4-16,20-23,27-28H2,1-3H3,(H,48,54)(H,49,50,51)(H,52,55,56)
InChIKeyFJRPEZJQBATRLR-UHFFFAOYSA-N
XLogP9.86
TPSA151.85 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.98
LogP ≤ 59.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 16-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]hexadecanamide with MolForge

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Related Compounds

10-[4-[[(1R)-1-(3-bromophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]decanamide
CID 170679713
12-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]dodecanamide
CID 174175470
3-[3-[12-[4-[[(1R)-1-(3-bromophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxydodecyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione
CID 170679787
6-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]-N-methylhexanamide
CID 174175516
3-[7-[2-[4-[4-[4-[[(1R)-1-(3-bromophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxybutyl]piperazin-1-yl]-2-oxoethoxy]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170679696
3-[6-[3-[4-[6-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxyhexyl]piperazin-1-yl]prop-1-ynyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 174175477
3-[6-[2-[9-[4-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxybutyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 174175508
5-[4-[[1-[11-[4-[[(1R)-1-(3-bromophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxyundecanoyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
CID 170679764
3-[7-[1-[7-[6-methoxy-2-methyl-4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]quinazolin-7-yl]oxyheptyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170679841
N-[7-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxyheptyl]-3,3-diphenylpropanamide
CID 171735456
3-[7-[[4-[[7-[4-[[(1R)-1-(3-bromophenyl)ethyl]amino]-6,7-dimethoxy-2-methylquinazolin-8-yl]heptylamino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169066925
3-[6-[[2-[4-[11-[4-[[(1R)-1-(3-bromophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxyundecyl]piperazin-1-yl]-2-oxoethyl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 166536446

Frequently Asked Questions

What is the IUPAC name of 16-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]hexadecanamide?
The IUPAC name of 16-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]hexadecanamide (CID 174175474) is 16-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]hexadecanamide.
What is the SMILES notation for 16-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]hexadecanamide?
The canonical SMILES for 16-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]hexadecanamide is COc1cc2c(NC(C)c3cccc(Br)c3)nc(C)nc2cc1OCCCCCCCCCCCCCCCC(=O)NCc1scc2c1CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 16-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]hexadecanamide?
The InChIKey is FJRPEZJQBATRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H59BrN6O6S/c1-30(32-18-17-19-33(47)24-32)49-44-34-25-39(58-3)40(26-37(34)50-31(2)51-44)59-23-16-14-12-10-8-6-4-5-7-9-11-13-15-20-42(54)48-27-41-35-28-53(46(57)36(35)29-60-41)38-21-22-43(55)52-45(38)56/h17-19,24-26,29-30,38H,4-16,20-23,27-28H2,1-3H3,(H,48,54)(H,49,50,51)(H,52,55,56).
What are the key properties of 16-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]hexadecanamide?
16-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]hexadecanamide has a molecular weight of 903.98 g/mol, XLogP of 9.86, 24 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]hexadecanamide is sourced from PubChem (CID 174175474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).