7-[7-methoxy-4-[2-(4-methoxyphenyl)ethylamino]quinazolin-6-yl]oxyheptanoic acid

C25H31N3O5 — CID 68728406

IUPAC7-[7-methoxy-4-[2-(4-methoxyphenyl)ethylamino]quinazolin-6-yl]oxyheptanoic acid
SMILESCOc1ccc(CCNc2ncnc3cc(OC)c(OCCCCCCC(=O)O)cc23)cc1
InChIInChI=1S/C25H31N3O5/c1-31-19-10-8-18(9-11-19)12-13-26-25-20-15-23(22(32-2)16-21(20)27-17-28-25)33-14-6-4-3-5-7-24(29)30/h8-11,15-17H,3-7,12-14H2,1-2H3,(H,29,30)(H,26,27,28)
InChIKeyCDYAVSRYYWXUOF-UHFFFAOYSA-N
MW453.54 g/mol
LogP4.72
Rot. Bonds14

About 7-[7-methoxy-4-[2-(4-methoxyphenyl)ethylamino]quinazolin-6-yl]oxyheptanoic acid

7-[7-methoxy-4-[2-(4-methoxyphenyl)ethylamino]quinazolin-6-yl]oxyheptanoic acid (PubChem CID 68728406) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is 7-[7-methoxy-4-[2-(4-methoxyphenyl)ethylamino]quinazolin-6-yl]oxyheptanoic acid.

Molecular Properties

Compound Name7-[7-methoxy-4-[2-(4-methoxyphenyl)ethylamino]quinazolin-6-yl]oxyheptanoic acid
PubChem CID68728406
Molecular FormulaC25H31N3O5
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC Name7-[7-methoxy-4-[2-(4-methoxyphenyl)ethylamino]quinazolin-6-yl]oxyheptanoic acid
SMILESCOc1ccc(CCNc2ncnc3cc(OC)c(OCCCCCCC(=O)O)cc23)cc1
InChIInChI=1S/C25H31N3O5/c1-31-19-10-8-18(9-11-19)12-13-26-25-20-15-23(22(32-2)16-21(20)27-17-28-25)33-14-6-4-3-5-7-24(29)30/h8-11,15-17H,3-7,12-14H2,1-2H3,(H,29,30)(H,26,27,28)
InChIKeyCDYAVSRYYWXUOF-UHFFFAOYSA-N
XLogP4.72
TPSA102.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-[7-methoxy-4-[2-(4-methoxyphenyl)ethylamino]quinazolin-6-yl]oxyheptanoic acid with MolForge

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Related Compounds

7-[7-methoxy-4-[1-(4-methoxyphenyl)ethylamino]quinazolin-6-yl]oxyheptanoic acid
CID 66755705
8-[4-(benzylamino)-7-methoxyquinazolin-6-yl]oxy-1-hydroxyoctan-2-one
CID 58172505
6,7-dimethoxy-4-[2-[4-(sulfamoylamino)phenyl]ethylamino]quinazoline
CID 151000530
7-[4-(3-ethynyl-4-hydroxyanilino)-7-methoxyquinazolin-6-yl]oxyheptanoic acid
CID 25026628
2-[4-[3-[6-methoxy-4-[2-[4-(phenylcarbamoylamino)phenyl]ethylamino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]ethyl dihydrogen phosphate
CID 59268622
6-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]hexanoic acid
CID 22693111
1-[5-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]ethyl]pyrimidin-2-yl]-3-phenylurea
CID 59268828
7-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-methoxyquinazolin-6-yl]oxyheptanoic acid
CID 141400532
5-[(6,7,8-trimethoxyquinazolin-4-yl)amino]pentanoic acid
CID 19605807
bis[4-[[(6,7-dimethoxyquinazolin-4-yl)amino]methyl]phenoxy]-oxophosphanium
CID 155026757
ethyl 7-[4-(4-benzoylanilino)-7-methoxyquinazolin-6-yl]oxyheptanoate
CID 141401410
6-[4-(2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyhexanamide
CID 127028037

Frequently Asked Questions

What is the IUPAC name of 7-[7-methoxy-4-[2-(4-methoxyphenyl)ethylamino]quinazolin-6-yl]oxyheptanoic acid?
The IUPAC name of 7-[7-methoxy-4-[2-(4-methoxyphenyl)ethylamino]quinazolin-6-yl]oxyheptanoic acid (CID 68728406) is 7-[7-methoxy-4-[2-(4-methoxyphenyl)ethylamino]quinazolin-6-yl]oxyheptanoic acid.
What is the SMILES notation for 7-[7-methoxy-4-[2-(4-methoxyphenyl)ethylamino]quinazolin-6-yl]oxyheptanoic acid?
The canonical SMILES for 7-[7-methoxy-4-[2-(4-methoxyphenyl)ethylamino]quinazolin-6-yl]oxyheptanoic acid is COc1ccc(CCNc2ncnc3cc(OC)c(OCCCCCCC(=O)O)cc23)cc1.
What is the InChIKey of 7-[7-methoxy-4-[2-(4-methoxyphenyl)ethylamino]quinazolin-6-yl]oxyheptanoic acid?
The InChIKey is CDYAVSRYYWXUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5/c1-31-19-10-8-18(9-11-19)12-13-26-25-20-15-23(22(32-2)16-21(20)27-17-28-25)33-14-6-4-3-5-7-24(29)30/h8-11,15-17H,3-7,12-14H2,1-2H3,(H,29,30)(H,26,27,28).
What are the key properties of 7-[7-methoxy-4-[2-(4-methoxyphenyl)ethylamino]quinazolin-6-yl]oxyheptanoic acid?
7-[7-methoxy-4-[2-(4-methoxyphenyl)ethylamino]quinazolin-6-yl]oxyheptanoic acid has a molecular weight of 453.54 g/mol, XLogP of 4.72, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[7-methoxy-4-[2-(4-methoxyphenyl)ethylamino]quinazolin-6-yl]oxyheptanoic acid is sourced from PubChem (CID 68728406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).