N-[7-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxyheptyl]-3,3-diphenylpropanamide

C40H45BrN4O3 — CID 171735456

IUPACN-[7-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxyheptyl]-3,3-diphenylpropanamide
SMILESCOc1cc2c(NC(C)c3cccc(Br)c3)nc(C)nc2cc1OCCCCCCCNC(=O)CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H45BrN4O3/c1-28(32-20-15-21-33(41)24-32)43-40-35-25-37(47-3)38(27-36(35)44-29(2)45-40)48-23-14-6-4-5-13-22-42-39(46)26-34(30-16-9-7-10-17-30)31-18-11-8-12-19-31/h7-12,15-21,24-25,27-28,34H,4-6,13-14,22-23,26H2,1-3H3,(H,42,46)(H,43,44,45)
InChIKeyPXSIMKSUGZIYRQ-UHFFFAOYSA-N
MW709.73 g/mol
LogP9.55
Rot. Bonds17

About N-[7-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxyheptyl]-3,3-diphenylpropanamide

N-[7-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxyheptyl]-3,3-diphenylpropanamide (PubChem CID 171735456) has the molecular formula C40H45BrN4O3 and a molecular weight of 709.73 g/mol. Its IUPAC name is N-[7-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxyheptyl]-3,3-diphenylpropanamide.

Molecular Properties

Compound NameN-[7-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxyheptyl]-3,3-diphenylpropanamide
PubChem CID171735456
Molecular FormulaC40H45BrN4O3
Molecular Weight709.73 g/mol
Exact Mass708.27
IUPAC NameN-[7-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxyheptyl]-3,3-diphenylpropanamide
SMILESCOc1cc2c(NC(C)c3cccc(Br)c3)nc(C)nc2cc1OCCCCCCCNC(=O)CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H45BrN4O3/c1-28(32-20-15-21-33(41)24-32)43-40-35-25-37(47-3)38(27-36(35)44-29(2)45-40)48-23-14-6-4-5-13-22-42-39(46)26-34(30-16-9-7-10-17-30)31-18-11-8-12-19-31/h7-12,15-21,24-25,27-28,34H,4-6,13-14,22-23,26H2,1-3H3,(H,42,46)(H,43,44,45)
InChIKeyPXSIMKSUGZIYRQ-UHFFFAOYSA-N
XLogP9.55
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.73
LogP ≤ 59.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-[4-[[(1R)-1-(3-bromophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-methoxy-N-methylheptanamide
CID 166536441
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
N-[1-(4-bromophenyl)ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine
CID 135336419
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-[4-[1-(3-bromophenyl)ethylamino]-6,7-dimethoxy-2-methylquinazolin-8-yl]heptanoic acid
CID 174175512
7-(9-aminonon-7-ynyl)-N-[(1R)-1-(3-bromophenyl)ethyl]-6-methoxy-2-methylquinazolin-4-amine
CID 165134820
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
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
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
6,7-dimethoxy-2-methyl-N-[(1R)-1-[3-[(E)-3-phenylprop-1-enyl]phenyl]ethyl]quinazolin-4-amine
CID 135336738

Frequently Asked Questions

What is the IUPAC name of N-[7-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxyheptyl]-3,3-diphenylpropanamide?
The IUPAC name of N-[7-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxyheptyl]-3,3-diphenylpropanamide (CID 171735456) is N-[7-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxyheptyl]-3,3-diphenylpropanamide.
What is the SMILES notation for N-[7-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxyheptyl]-3,3-diphenylpropanamide?
The canonical SMILES for N-[7-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxyheptyl]-3,3-diphenylpropanamide is COc1cc2c(NC(C)c3cccc(Br)c3)nc(C)nc2cc1OCCCCCCCNC(=O)CC(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[7-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxyheptyl]-3,3-diphenylpropanamide?
The InChIKey is PXSIMKSUGZIYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45BrN4O3/c1-28(32-20-15-21-33(41)24-32)43-40-35-25-37(47-3)38(27-36(35)44-29(2)45-40)48-23-14-6-4-5-13-22-42-39(46)26-34(30-16-9-7-10-17-30)31-18-11-8-12-19-31/h7-12,15-21,24-25,27-28,34H,4-6,13-14,22-23,26H2,1-3H3,(H,42,46)(H,43,44,45).
What are the key properties of N-[7-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxyheptyl]-3,3-diphenylpropanamide?
N-[7-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxyheptyl]-3,3-diphenylpropanamide has a molecular weight of 709.73 g/mol, XLogP of 9.55, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxyheptyl]-3,3-diphenylpropanamide is sourced from PubChem (CID 171735456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).