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

C48H62BrN9O5 — CID 166536446

IUPAC3-[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
SMILESCOc1cc2c(N[C@H](C)c3cccc(Br)c3)nc(C)nc2cc1OCCCCCCCCCCCN1CCN(C(=O)CNc2ccc3c(C4CCC(=O)NC4=O)nn(C)c3c2)CC1
InChIInChI=1S/C48H62BrN9O5/c1-32(34-15-14-16-35(49)27-34)51-47-39-29-42(62-4)43(30-40(39)52-33(2)53-47)63-26-13-11-9-7-5-6-8-10-12-21-57-22-24-58(25-23-57)45(60)31-50-36-17-18-37-41(28-36)56(3)55-46(37)38-19-20-44(59)54-48(38)61/h14-18,27-30,32,38,50H,5-13,19-26,31H2,1-4H3,(H,51,52,53)(H,54,59,61)/t32-,38?/m1/s1
InChIKeyDFBQQVLEWNICIZ-NMKCAVOUSA-N
MW924.99 g/mol
LogP8.44
Rot. Bonds21

About 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

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 (PubChem CID 166536446) has the molecular formula C48H62BrN9O5 and a molecular weight of 924.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID166536446
Molecular FormulaC48H62BrN9O5
Molecular Weight924.99 g/mol
Exact Mass923.41
IUPAC Name3-[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
SMILESCOc1cc2c(N[C@H](C)c3cccc(Br)c3)nc(C)nc2cc1OCCCCCCCCCCCN1CCN(C(=O)CNc2ccc3c(C4CCC(=O)NC4=O)nn(C)c3c2)CC1
InChIInChI=1S/C48H62BrN9O5/c1-32(34-15-14-16-35(49)27-34)51-47-39-29-42(62-4)43(30-40(39)52-33(2)53-47)63-26-13-11-9-7-5-6-8-10-12-21-57-22-24-58(25-23-57)45(60)31-50-36-17-18-37-41(28-36)56(3)55-46(37)38-19-20-44(59)54-48(38)61/h14-18,27-30,32,38,50H,5-13,19-26,31H2,1-4H3,(H,51,52,53)(H,54,59,61)/t32-,38?/m1/s1
InChIKeyDFBQQVLEWNICIZ-NMKCAVOUSA-N
XLogP8.44
TPSA155.84 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500924.99
LogP ≤ 58.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
2-[4-[[(1R)-1-(3-bromophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxy-1-[4-(3-piperidin-1-ylpropyl)piperazin-1-yl]ethanone
CID 165134680
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-[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
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
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
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
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
N-[7-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxyheptyl]-3,3-diphenylpropanamide
CID 171735456
7-[4-[[(1R)-1-(3-bromophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-methoxy-N-methylheptanamide
CID 166536441
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2c(N[C@H](C)c3cccc(Br)c3)nc(C)nc2cc1OCCCCCCCCCCCN1CCN(C(=O)CNc2ccc3c(C4CCC(=O)NC4=O)nn(C)c3c2)CC1.
What is the InChIKey of 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?
The InChIKey is DFBQQVLEWNICIZ-NMKCAVOUSA-N. The full InChI is InChI=1S/C48H62BrN9O5/c1-32(34-15-14-16-35(49)27-34)51-47-39-29-42(62-4)43(30-40(39)52-33(2)53-47)63-26-13-11-9-7-5-6-8-10-12-21-57-22-24-58(25-23-57)45(60)31-50-36-17-18-37-41(28-36)56(3)55-46(37)38-19-20-44(59)54-48(38)61/h14-18,27-30,32,38,50H,5-13,19-26,31H2,1-4H3,(H,51,52,53)(H,54,59,61)/t32-,38?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 924.99 g/mol, XLogP of 8.44, 21 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166536446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).