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

C49H59N7O5S — CID 170679841

IUPAC3-[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
SMILESCNCc1ccccc1-c1csc([C@@H](C)Nc2nc(C)nc3cc(OCCCCCCCN4CCC(c5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)CC4)c(OC)cc23)c1
InChIInChI=1S/C49H59N7O5S/c1-31(45-25-35(30-62-45)36-14-9-8-13-34(36)28-50-3)51-47-39-26-43(60-4)44(27-41(39)52-32(2)53-47)61-24-11-7-5-6-10-21-55-22-19-33(20-23-55)37-15-12-16-38-40(37)29-56(49(38)59)42-17-18-46(57)54-48(42)58/h8-9,12-16,25-27,30-31,33,42,50H,5-7,10-11,17-24,28-29H2,1-4H3,(H,51,52,53)(H,54,57,58)/t31-,42?/m1/s1
InChIKeyUGTOCLRERCOBPF-RQHHONSGSA-N
MW858.12 g/mol
LogP8.54
Rot. Bonds18

About 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

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 (PubChem CID 170679841) has the molecular formula C49H59N7O5S and a molecular weight of 858.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID170679841
Molecular FormulaC49H59N7O5S
Molecular Weight858.12 g/mol
Exact Mass857.43
IUPAC Name3-[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
SMILESCNCc1ccccc1-c1csc([C@@H](C)Nc2nc(C)nc3cc(OCCCCCCCN4CCC(c5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)CC4)c(OC)cc23)c1
InChIInChI=1S/C49H59N7O5S/c1-31(45-25-35(30-62-45)36-14-9-8-13-34(36)28-50-3)51-47-39-26-43(60-4)44(27-41(39)52-32(2)53-47)61-24-11-7-5-6-10-21-55-22-19-33(20-23-55)37-15-12-16-38-40(37)29-56(49(38)59)42-17-18-46(57)54-48(42)58/h8-9,12-16,25-27,30-31,33,42,50H,5-7,10-11,17-24,28-29H2,1-4H3,(H,51,52,53)(H,54,57,58)/t31-,42?/m1/s1
InChIKeyUGTOCLRERCOBPF-RQHHONSGSA-N
XLogP8.54
TPSA138.02 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500858.12
LogP ≤ 58.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 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
7-(3,3-dimethylbutoxy)-6-methoxy-2-methyl-N-[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine
CID 165134652
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
methyl 4-[6-methoxy-2-methyl-4-[1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethylamino]quinazolin-7-yl]oxy-2,2,3,3-tetramethylbutanoate
CID 165134783
1-(3-ethyl-2-methylundecyl)-4-[7-methoxy-2-methyl-4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]quinazolin-6-yl]-N-methylcyclohexane-1-carboxamide
CID 175325004
3-[5-fluoro-7-[1-[3-(2-methoxyphenyl)propyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309691

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNCc1ccccc1-c1csc([C@@H](C)Nc2nc(C)nc3cc(OCCCCCCCN4CCC(c5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)CC4)c(OC)cc23)c1.
What is the InChIKey of 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?
The InChIKey is UGTOCLRERCOBPF-RQHHONSGSA-N. The full InChI is InChI=1S/C49H59N7O5S/c1-31(45-25-35(30-62-45)36-14-9-8-13-34(36)28-50-3)51-47-39-26-43(60-4)44(27-41(39)52-32(2)53-47)61-24-11-7-5-6-10-21-55-22-19-33(20-23-55)37-15-12-16-38-40(37)29-56(49(38)59)42-17-18-46(57)54-48(42)58/h8-9,12-16,25-27,30-31,33,42,50H,5-7,10-11,17-24,28-29H2,1-4H3,(H,51,52,53)(H,54,57,58)/t31-,42?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 858.12 g/mol, XLogP of 8.54, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170679841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).