7-[4-[1-(3-bromophenyl)ethylamino]-6,7-dimethoxy-2-methylquinazolin-8-yl]heptanoic acid

C26H32BrN3O4 — CID 174175512

IUPAC7-[4-[1-(3-bromophenyl)ethylamino]-6,7-dimethoxy-2-methylquinazolin-8-yl]heptanoic acid
SMILESCOc1cc2c(NC(C)c3cccc(Br)c3)nc(C)nc2c(CCCCCCC(=O)O)c1OC
InChIInChI=1S/C26H32BrN3O4/c1-16(18-10-9-11-19(27)14-18)28-26-21-15-22(33-3)25(34-4)20(24(21)29-17(2)30-26)12-7-5-6-8-13-23(31)32/h9-11,14-16H,5-8,12-13H2,1-4H3,(H,31,32)(H,28,29,30)
InChIKeyWNMDIHPANJMTBO-UHFFFAOYSA-N
MW530.46 g/mol
LogP6.47
Rot. Bonds12

About 7-[4-[1-(3-bromophenyl)ethylamino]-6,7-dimethoxy-2-methylquinazolin-8-yl]heptanoic acid

7-[4-[1-(3-bromophenyl)ethylamino]-6,7-dimethoxy-2-methylquinazolin-8-yl]heptanoic acid (PubChem CID 174175512) has the molecular formula C26H32BrN3O4 and a molecular weight of 530.46 g/mol. Its IUPAC name is 7-[4-[1-(3-bromophenyl)ethylamino]-6,7-dimethoxy-2-methylquinazolin-8-yl]heptanoic acid.

Molecular Properties

Compound Name7-[4-[1-(3-bromophenyl)ethylamino]-6,7-dimethoxy-2-methylquinazolin-8-yl]heptanoic acid
PubChem CID174175512
Molecular FormulaC26H32BrN3O4
Molecular Weight530.46 g/mol
Exact Mass529.16
IUPAC Name7-[4-[1-(3-bromophenyl)ethylamino]-6,7-dimethoxy-2-methylquinazolin-8-yl]heptanoic acid
SMILESCOc1cc2c(NC(C)c3cccc(Br)c3)nc(C)nc2c(CCCCCCC(=O)O)c1OC
InChIInChI=1S/C26H32BrN3O4/c1-16(18-10-9-11-19(27)14-18)28-26-21-15-22(33-3)25(34-4)20(24(21)29-17(2)30-26)12-7-5-6-8-13-23(31)32/h9-11,14-16H,5-8,12-13H2,1-4H3,(H,31,32)(H,28,29,30)
InChIKeyWNMDIHPANJMTBO-UHFFFAOYSA-N
XLogP6.47
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.46
LogP ≤ 56.47
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

methyl 9-[4-[[(1S)-1-(4-bromothiophen-2-yl)ethyl]amino]-6,7-dimethoxy-2-methylquinazolin-8-yl]nonanoate
CID 169066918
7-[4-[[(1R)-1-(3-bromophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-methoxy-N-methylheptanamide
CID 166536441
7-(9-aminonon-7-ynyl)-N-[(1R)-1-(3-bromophenyl)ethyl]-6-methoxy-2-methylquinazolin-4-amine
CID 165134820
N-[7-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxyheptyl]-3,3-diphenylpropanamide
CID 171735456
4-[[(1S)-1-(3-bromophenyl)ethyl]amino]butanoic acid
CID 81382738
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-(3-bromophenyl)ethyl]-3,4,5-trimethoxybenzamide
CID 46599431
4-[[(1R)-1-(3-bromophenyl)ethyl]sulfamoyl]butanoic acid
CID 81371590
4-N-[1-(3-bromophenyl)ethyl]-2,5-dimethylpyrimidine-4,6-diamine
CID 80807914
3-[2-[1-(3-bromophenyl)ethylamino]-1,3-thiazol-4-yl]propanoic acid
CID 103486624
N-[(1R)-1-(3-bromophenyl)ethyl]-6-[3-(dimethylamino)propoxy]-2-methylpyrido[3,4-d]pyrimidin-4-amine
CID 146197349
N-[1-(3-bromophenyl)ethyl]-3-(2-methoxyphenyl)propanamide
CID 55575144

Frequently Asked Questions

What is the IUPAC name of 7-[4-[1-(3-bromophenyl)ethylamino]-6,7-dimethoxy-2-methylquinazolin-8-yl]heptanoic acid?
The IUPAC name of 7-[4-[1-(3-bromophenyl)ethylamino]-6,7-dimethoxy-2-methylquinazolin-8-yl]heptanoic acid (CID 174175512) is 7-[4-[1-(3-bromophenyl)ethylamino]-6,7-dimethoxy-2-methylquinazolin-8-yl]heptanoic acid.
What is the SMILES notation for 7-[4-[1-(3-bromophenyl)ethylamino]-6,7-dimethoxy-2-methylquinazolin-8-yl]heptanoic acid?
The canonical SMILES for 7-[4-[1-(3-bromophenyl)ethylamino]-6,7-dimethoxy-2-methylquinazolin-8-yl]heptanoic acid is COc1cc2c(NC(C)c3cccc(Br)c3)nc(C)nc2c(CCCCCCC(=O)O)c1OC.
What is the InChIKey of 7-[4-[1-(3-bromophenyl)ethylamino]-6,7-dimethoxy-2-methylquinazolin-8-yl]heptanoic acid?
The InChIKey is WNMDIHPANJMTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32BrN3O4/c1-16(18-10-9-11-19(27)14-18)28-26-21-15-22(33-3)25(34-4)20(24(21)29-17(2)30-26)12-7-5-6-8-13-23(31)32/h9-11,14-16H,5-8,12-13H2,1-4H3,(H,31,32)(H,28,29,30).
What are the key properties of 7-[4-[1-(3-bromophenyl)ethylamino]-6,7-dimethoxy-2-methylquinazolin-8-yl]heptanoic acid?
7-[4-[1-(3-bromophenyl)ethylamino]-6,7-dimethoxy-2-methylquinazolin-8-yl]heptanoic acid has a molecular weight of 530.46 g/mol, XLogP of 6.47, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[1-(3-bromophenyl)ethylamino]-6,7-dimethoxy-2-methylquinazolin-8-yl]heptanoic acid is sourced from PubChem (CID 174175512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).