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

C40H47BrN6O6S — CID 170679713

IUPAC10-[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
SMILESCOc1cc2c(N[C@H](C)c3cccc(Br)c3)nc(C)nc2cc1OCCCCCCCCCC(=O)NCc1scc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C40H47BrN6O6S/c1-24(26-12-11-13-27(41)18-26)43-38-28-19-33(52-3)34(20-31(28)44-25(2)45-38)53-17-10-8-6-4-5-7-9-14-36(48)42-21-35-29-22-47(40(51)30(29)23-54-35)32-15-16-37(49)46-39(32)50/h11-13,18-20,23-24,32H,4-10,14-17,21-22H2,1-3H3,(H,42,48)(H,43,44,45)(H,46,49,50)/t24-,32?/m1/s1
InChIKeyJXWIDMHBXDLQPR-IFIVVKAWSA-N
MW819.82 g/mol
LogP7.52
Rot. Bonds18

About 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

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 (PubChem CID 170679713) has the molecular formula C40H47BrN6O6S and a molecular weight of 819.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-[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
PubChem CID170679713
Molecular FormulaC40H47BrN6O6S
Molecular Weight819.82 g/mol
Exact Mass818.25
IUPAC Name10-[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
SMILESCOc1cc2c(N[C@H](C)c3cccc(Br)c3)nc(C)nc2cc1OCCCCCCCCCC(=O)NCc1scc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C40H47BrN6O6S/c1-24(26-12-11-13-27(41)18-26)43-38-28-19-33(52-3)34(20-31(28)44-25(2)45-38)53-17-10-8-6-4-5-7-9-14-36(48)42-21-35-29-22-47(40(51)30(29)23-54-35)32-15-16-37(49)46-39(32)50/h11-13,18-20,23-24,32H,4-10,14-17,21-22H2,1-3H3,(H,42,48)(H,43,44,45)(H,46,49,50)/t24-,32?/m1/s1
InChIKeyJXWIDMHBXDLQPR-IFIVVKAWSA-N
XLogP7.52
TPSA151.85 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.82
LogP ≤ 57.52
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 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 with MolForge

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Related Compounds

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
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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2c(N[C@H](C)c3cccc(Br)c3)nc(C)nc2cc1OCCCCCCCCCC(=O)NCc1scc2c1CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 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?
The InChIKey is JXWIDMHBXDLQPR-IFIVVKAWSA-N. The full InChI is InChI=1S/C40H47BrN6O6S/c1-24(26-12-11-13-27(41)18-26)43-38-28-19-33(52-3)34(20-31(28)44-25(2)45-38)53-17-10-8-6-4-5-7-9-14-36(48)42-21-35-29-22-47(40(51)30(29)23-54-35)32-15-16-37(49)46-39(32)50/h11-13,18-20,23-24,32H,4-10,14-17,21-22H2,1-3H3,(H,42,48)(H,43,44,45)(H,46,49,50)/t24-,32?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 819.82 g/mol, XLogP of 7.52, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170679713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).