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

C47H53BrN6O6 — CID 169066925

IUPAC3-[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
SMILESCOc1cc2c(N[C@H](C)c3cccc(Br)c3)nc(C)nc2c(CCCCCCCNCc2ccc(COc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cc2)c1OC
InChIInChI=1S/C47H53BrN6O6/c1-29(33-12-10-13-34(48)24-33)50-45-37-25-41(58-3)44(59-4)36(43(37)51-30(2)52-45)14-8-6-5-7-9-23-49-26-31-17-19-32(20-18-31)28-60-40-16-11-15-35-38(40)27-54(47(35)57)39-21-22-42(55)53-46(39)56/h10-13,15-20,24-25,29,39,49H,5-9,14,21-23,26-28H2,1-4H3,(H,50,51,52)(H,53,55,56)/t29-,39?/m1/s1
InChIKeyBKIRSDZEEMWSDF-GPMWMTHRSA-N
MW877.88 g/mol
LogP8.51
Rot. Bonds19

About 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

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 (PubChem CID 169066925) has the molecular formula C47H53BrN6O6 and a molecular weight of 877.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID169066925
Molecular FormulaC47H53BrN6O6
Molecular Weight877.88 g/mol
Exact Mass876.32
IUPAC Name3-[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
SMILESCOc1cc2c(N[C@H](C)c3cccc(Br)c3)nc(C)nc2c(CCCCCCCNCc2ccc(COc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cc2)c1OC
InChIInChI=1S/C47H53BrN6O6/c1-29(33-12-10-13-34(48)24-33)50-45-37-25-41(58-3)44(59-4)36(43(37)51-30(2)52-45)14-8-6-5-7-9-23-49-26-31-17-19-32(20-18-31)28-60-40-16-11-15-35-38(40)27-54(47(35)57)39-21-22-42(55)53-46(39)56/h10-13,15-20,24-25,29,39,49H,5-9,14,21-23,26-28H2,1-4H3,(H,50,51,52)(H,53,55,56)/t29-,39?/m1/s1
InChIKeyBKIRSDZEEMWSDF-GPMWMTHRSA-N
XLogP8.51
TPSA144.01 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.88
LogP ≤ 58.51
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 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 with MolForge

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Related Compounds

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
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
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
formic acid;3-[7-[[4-[(2-methoxyethylamino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 67334974
7-[4-[1-(3-bromophenyl)ethylamino]-6,7-dimethoxy-2-methylquinazolin-8-yl]heptanoic acid
CID 174175512
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-[7-[[4-[5-(methylamino)hexyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 144735309
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
3-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 58389196
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2c(N[C@H](C)c3cccc(Br)c3)nc(C)nc2c(CCCCCCCNCc2ccc(COc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cc2)c1OC.
What is the InChIKey of 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?
The InChIKey is BKIRSDZEEMWSDF-GPMWMTHRSA-N. The full InChI is InChI=1S/C47H53BrN6O6/c1-29(33-12-10-13-34(48)24-33)50-45-37-25-41(58-3)44(59-4)36(43(37)51-30(2)52-45)14-8-6-5-7-9-23-49-26-31-17-19-32(20-18-31)28-60-40-16-11-15-35-38(40)27-54(47(35)57)39-21-22-42(55)53-46(39)56/h10-13,15-20,24-25,29,39,49H,5-9,14,21-23,26-28H2,1-4H3,(H,50,51,52)(H,53,55,56)/t29-,39?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 877.88 g/mol, XLogP of 8.51, 19 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169066925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).