7-[7-methoxy-4-[1-(4-methoxyphenyl)ethylamino]quinazolin-6-yl]oxyheptanoic acid

C25H31N3O5 — CID 66755705

IUPAC7-[7-methoxy-4-[1-(4-methoxyphenyl)ethylamino]quinazolin-6-yl]oxyheptanoic acid
SMILESCOc1ccc(C(C)Nc2ncnc3cc(OC)c(OCCCCCCC(=O)O)cc23)cc1
InChIInChI=1S/C25H31N3O5/c1-17(18-9-11-19(31-2)12-10-18)28-25-20-14-23(22(32-3)15-21(20)26-16-27-25)33-13-7-5-4-6-8-24(29)30/h9-12,14-17H,4-8,13H2,1-3H3,(H,29,30)(H,26,27,28)
InChIKeyXRYKLGBRQUMAJM-UHFFFAOYSA-N
MW453.54 g/mol
LogP5.23
Rot. Bonds13

About 7-[7-methoxy-4-[1-(4-methoxyphenyl)ethylamino]quinazolin-6-yl]oxyheptanoic acid

7-[7-methoxy-4-[1-(4-methoxyphenyl)ethylamino]quinazolin-6-yl]oxyheptanoic acid (PubChem CID 66755705) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is 7-[7-methoxy-4-[1-(4-methoxyphenyl)ethylamino]quinazolin-6-yl]oxyheptanoic acid.

Molecular Properties

Compound Name7-[7-methoxy-4-[1-(4-methoxyphenyl)ethylamino]quinazolin-6-yl]oxyheptanoic acid
PubChem CID66755705
Molecular FormulaC25H31N3O5
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC Name7-[7-methoxy-4-[1-(4-methoxyphenyl)ethylamino]quinazolin-6-yl]oxyheptanoic acid
SMILESCOc1ccc(C(C)Nc2ncnc3cc(OC)c(OCCCCCCC(=O)O)cc23)cc1
InChIInChI=1S/C25H31N3O5/c1-17(18-9-11-19(31-2)12-10-18)28-25-20-14-23(22(32-3)15-21(20)26-16-27-25)33-13-7-5-4-6-8-24(29)30/h9-12,14-17H,4-8,13H2,1-3H3,(H,29,30)(H,26,27,28)
InChIKeyXRYKLGBRQUMAJM-UHFFFAOYSA-N
XLogP5.23
TPSA102.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 55.23
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-[1-(4-methoxyphenyl)ethylamino]quinazolin-6-yl]oxyheptanoic acid with MolForge

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Related Compounds

7-[7-methoxy-4-[2-(4-methoxyphenyl)ethylamino]quinazolin-6-yl]oxyheptanoic acid
CID 68728406
ethyl 7-[4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-7-methoxyquinazolin-6-yl]oxyheptanoate
CID 45141768
7-[4-(3-ethynyl-4-hydroxyanilino)-7-methoxyquinazolin-6-yl]oxyheptanoic acid
CID 25026628
6,7-dimethoxy-4-[[(1R)-1-[4-(sulfamoylamino)phenyl]ethyl]amino]quinazoline
CID 150898043
8-[4-(benzylamino)-7-methoxyquinazolin-6-yl]oxy-1-hydroxyoctan-2-one
CID 58172505
4-[7-methoxy-4-(1-phenylethylamino)quinazolin-6-yl]oxycyclohexan-1-one
CID 67348087
4-[7-methoxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]oxycyclohexan-1-one
CID 58157263
2-[(6,7-dimethoxyquinazolin-4-yl)amino]butanedioic acid
CID 21002993
4-[1-(4-fluorophenyl)ethylamino]-7-methoxyquinazolin-6-ol
CID 66755493
(2S)-2-[(6,7-dimethoxyquinazolin-4-yl)amino]propanoate
CID 7174370
6-iodo-7-methoxy-N-[(1R)-1-phenylethyl]quinazolin-4-amine
CID 69232909
7-methoxy-4-N-(1-phenylethyl)quinazoline-4,6-diamine
CID 22269913

Frequently Asked Questions

What is the IUPAC name of 7-[7-methoxy-4-[1-(4-methoxyphenyl)ethylamino]quinazolin-6-yl]oxyheptanoic acid?
The IUPAC name of 7-[7-methoxy-4-[1-(4-methoxyphenyl)ethylamino]quinazolin-6-yl]oxyheptanoic acid (CID 66755705) is 7-[7-methoxy-4-[1-(4-methoxyphenyl)ethylamino]quinazolin-6-yl]oxyheptanoic acid.
What is the SMILES notation for 7-[7-methoxy-4-[1-(4-methoxyphenyl)ethylamino]quinazolin-6-yl]oxyheptanoic acid?
The canonical SMILES for 7-[7-methoxy-4-[1-(4-methoxyphenyl)ethylamino]quinazolin-6-yl]oxyheptanoic acid is COc1ccc(C(C)Nc2ncnc3cc(OC)c(OCCCCCCC(=O)O)cc23)cc1.
What is the InChIKey of 7-[7-methoxy-4-[1-(4-methoxyphenyl)ethylamino]quinazolin-6-yl]oxyheptanoic acid?
The InChIKey is XRYKLGBRQUMAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5/c1-17(18-9-11-19(31-2)12-10-18)28-25-20-14-23(22(32-3)15-21(20)26-16-27-25)33-13-7-5-4-6-8-24(29)30/h9-12,14-17H,4-8,13H2,1-3H3,(H,29,30)(H,26,27,28).
What are the key properties of 7-[7-methoxy-4-[1-(4-methoxyphenyl)ethylamino]quinazolin-6-yl]oxyheptanoic acid?
7-[7-methoxy-4-[1-(4-methoxyphenyl)ethylamino]quinazolin-6-yl]oxyheptanoic acid has a molecular weight of 453.54 g/mol, XLogP of 5.23, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[7-methoxy-4-[1-(4-methoxyphenyl)ethylamino]quinazolin-6-yl]oxyheptanoic acid is sourced from PubChem (CID 66755705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).